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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rep32-fd683fbe/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep32-fd683fbe/inputs/seq.fa: 1 curr_seq: _GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCACUGGCGCUGCGCCUUCGGGCGCCAAUCGUAGCGUGUCGGCGCC 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 1 Temperature: 1.000000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -198.700990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.700990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.700990 (E_RNA) where: Base-Base interactions energy: -7.645 where: short stacking energy: -7.645 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 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: 2 Temperature: 0.900000 Total energy: -335.994185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994185 (E_RNA) where: Base-Base interactions energy: -174.082 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.004 local terms energy: -161.907378 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -324.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480398 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.440 local terms energy: -152.658317 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -31.472 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -250.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902695 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -103.258 Base-Backbone interact. energy: 1.151 local terms energy: -144.389147 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -256.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.826632 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.091 local terms energy: -141.302357 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -243.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068079 (E_RNA) where: Base-Base interactions energy: -108.672 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.102 local terms energy: -134.293917 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -264.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616579 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.531 local terms energy: -134.933806 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -22.622 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -204.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412734 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.311 local terms energy: -109.040974 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -197.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823044 (E_RNA) where: Base-Base interactions energy: -7.642 where: short stacking energy: -7.642 Base-Backbone interact. energy: -0.000 local terms energy: -190.181047 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -225.274510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274510 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -61.337 Base-Backbone interact. energy: -2.408 local terms energy: -89.674140 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -197.860043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860043 (E_RNA) where: Base-Base interactions energy: -7.642 where: short stacking energy: -7.642 Base-Backbone interact. energy: -0.000 local terms energy: -190.218289 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -354.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.228198 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -149.993 Base-Backbone interact. energy: 1.594 local terms energy: -159.797901 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -334.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859962 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.221 local terms energy: -156.499314 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -268.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.627328 (E_RNA) where: Base-Base interactions energy: -138.748 where: short stacking energy: -96.465 Base-Backbone interact. energy: 0.153 local terms energy: -130.032814 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -9.618 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -266.776063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.776063 (E_RNA) where: Base-Base interactions energy: -161.844 where: short stacking energy: -100.221 Base-Backbone interact. energy: -0.593 local terms energy: -104.339538 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -303.850275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850275 (E_RNA) where: Base-Base interactions energy: -165.549 where: short stacking energy: -104.187 Base-Backbone interact. energy: 0.083 local terms energy: -138.383781 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -22.879 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: 3 Temperature: 1.150000 Total energy: -283.211127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.211127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.211127 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.838 local terms energy: -124.568173 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -12.841 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -202.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207873 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.278 local terms energy: -107.412709 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -6.037 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: 3 Temperature: 1.250000 Total energy: -229.652360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.652360 (E_RNA) where: Base-Base interactions energy: -117.866 where: short stacking energy: -67.767 Base-Backbone interact. energy: -1.023 local terms energy: -110.763640 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -186.446851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.446851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.446851 (E_RNA) where: Base-Base interactions energy: -81.214 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.340 local terms energy: -104.893345 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -8.434 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -184.540709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.540709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.540709 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -67.908 Base-Backbone interact. energy: 0.579 local terms energy: -109.167516 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -10.137 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: 4 Temperature: 0.900000 Total energy: -361.172491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.172491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.172491 (E_RNA) where: Base-Base interactions energy: -202.408 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.154 local terms energy: -158.610683 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -370.467947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.467947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.467947 (E_RNA) where: Base-Base interactions energy: -230.015 where: short stacking energy: -120.506 Base-Backbone interact. energy: -1.186 local terms energy: -139.267101 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -24.695 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -329.035098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.035098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.035098 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -116.323 Base-Backbone interact. energy: -1.252 local terms energy: -132.028463 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -348.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102306 (E_RNA) where: Base-Base interactions energy: -200.321 where: short stacking energy: -122.139 Base-Backbone interact. energy: -1.068 local terms energy: -146.713565 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -326.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.915446 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.524 local terms energy: -122.291416 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -326.591549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.591549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591549 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -104.775 Base-Backbone interact. energy: 0.171 local terms energy: -124.123063 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -17.531 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -220.773936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773936 (E_RNA) where: Base-Base interactions energy: -117.934 where: short stacking energy: -54.053 Base-Backbone interact. energy: 1.001 local terms energy: -103.840488 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -174.178211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.178211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.178211 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -61.665 Base-Backbone interact. energy: 0.254 local terms energy: -107.846268 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -220.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.719361 (E_RNA) where: Base-Base interactions energy: -125.002 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.426 local terms energy: -95.291322 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -163.675006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.675006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.675006 (E_RNA) where: Base-Base interactions energy: -62.500 where: short stacking energy: -55.489 Base-Backbone interact. energy: -1.158 local terms energy: -100.017605 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -4.853 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -364.927766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927766 (E_RNA) where: Base-Base interactions energy: -226.202 where: short stacking energy: -113.486 Base-Backbone interact. energy: -2.024 local terms energy: -136.701522 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -15.804 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -420.796163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.796163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.796163 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -123.335 Base-Backbone interact. energy: 0.548 local terms energy: -148.732394 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -27.827 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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -361.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.920373 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -126.755 Base-Backbone interact. energy: -1.090 local terms energy: -143.674490 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -365.773034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.773034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.773034 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -109.677 Base-Backbone interact. energy: -1.399 local terms energy: -125.810395 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -304.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029024 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.392 local terms energy: -132.784681 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -314.330328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.330328 (E_RNA) where: Base-Base interactions energy: -186.817 where: short stacking energy: -92.990 Base-Backbone interact. energy: 0.461 local terms energy: -127.975048 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.799171 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.698 local terms energy: -107.165624 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -219.553104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.553104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.553104 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -71.533 Base-Backbone interact. energy: 0.642 local terms energy: -117.387891 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -17.894 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -242.722713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722713 (E_RNA) where: Base-Base interactions energy: -143.007 where: short stacking energy: -68.501 Base-Backbone interact. energy: -1.289 local terms energy: -98.426849 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -175.479465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479465 (E_RNA) where: Base-Base interactions energy: -72.347 where: short stacking energy: -50.473 Base-Backbone interact. energy: -1.317 local terms energy: -101.815612 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -436.545552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.545552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.545552 (E_RNA) where: Base-Base interactions energy: -282.459 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.430 local terms energy: -153.656254 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -378.260494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.260494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.260494 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.678 local terms energy: -141.004315 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -25.328 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -387.038432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.038432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.038432 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.797 local terms energy: -123.836551 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -387.678974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678974 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -128.890 Base-Backbone interact. energy: 1.271 local terms energy: -138.569677 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -312.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.759443 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.246 local terms energy: -133.873427 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.925 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -290.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285547 (E_RNA) where: Base-Base interactions energy: -161.667 where: short stacking energy: -102.902 Base-Backbone interact. energy: 0.018 local terms energy: -128.636456 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -294.754633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754633 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -92.755 Base-Backbone interact. energy: 0.171 local terms energy: -129.123788 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -220.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616639 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.527 local terms energy: -105.005111 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -280.929957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.929957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.929957 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.947 local terms energy: -109.329935 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -8.355 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -238.988056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.988056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.988056 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -73.318 Base-Backbone interact. energy: -1.001 local terms energy: -96.154451 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -428.028115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.028115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.028115 (E_RNA) where: Base-Base interactions energy: -278.040 where: short stacking energy: -135.818 Base-Backbone interact. energy: 0.361 local terms energy: -150.348755 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -29.223 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -439.054834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.054834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.054834 (E_RNA) where: Base-Base interactions energy: -303.354 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.577 local terms energy: -135.123818 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -399.587286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.587286 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -121.795 Base-Backbone interact. energy: -2.191 local terms energy: -149.057859 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -397.794315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.794315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.794315 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.432 local terms energy: -141.340148 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -315.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.932057 (E_RNA) where: Base-Base interactions energy: -172.639 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.156 local terms energy: -143.136736 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -304.148311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.148311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148311 (E_RNA) where: Base-Base interactions energy: -182.150 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.669 local terms energy: -121.329517 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -303.786459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.786459 (E_RNA) where: Base-Base interactions energy: -192.399 where: short stacking energy: -95.979 Base-Backbone interact. energy: 0.461 local terms energy: -111.848441 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -338.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661271 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.569 local terms energy: -114.394129 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -217.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.501417 (E_RNA) where: Base-Base interactions energy: -113.012 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.322 local terms energy: -104.167881 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -245.392500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.392500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.392500 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -79.203 Base-Backbone interact. energy: 1.099 local terms energy: -101.556341 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -446.739850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739850 (E_RNA) where: Base-Base interactions energy: -311.127 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.897 local terms energy: -134.716558 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -455.402632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402632 (E_RNA) where: Base-Base interactions energy: -306.774 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.225 local terms energy: -148.403506 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -36.727 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: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -422.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218178 (E_RNA) where: Base-Base interactions energy: -276.580 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.875 local terms energy: -144.763200 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -385.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080637 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.555 local terms energy: -129.441137 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -23.068 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -328.151273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.151273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151273 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -122.652 Base-Backbone interact. energy: -1.573 local terms energy: -132.101748 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -341.029495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.029495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.029495 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -114.751 Base-Backbone interact. energy: 0.385 local terms energy: -120.521802 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -19.838 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: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -311.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007797 (E_RNA) where: Base-Base interactions energy: -200.255 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.004 local terms energy: -110.749134 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -15.403 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -293.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497499 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.623 local terms energy: -102.702579 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -259.253834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.253834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.253834 (E_RNA) where: Base-Base interactions energy: -145.261 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.511 local terms energy: -113.481817 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -164.332534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.332534 (E_RNA) where: Base-Base interactions energy: -78.957 where: short stacking energy: -35.502 Base-Backbone interact. energy: 0.879 local terms energy: -86.254755 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -457.722171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.722171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722171 (E_RNA) where: Base-Base interactions energy: -316.070 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.057 local terms energy: -141.595654 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -23.477 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -443.245140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.245140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245140 (E_RNA) where: Base-Base interactions energy: -298.785 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.372 local terms energy: -144.087710 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -426.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.435011 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.700 local terms energy: -158.309083 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -390.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.351765 (E_RNA) where: Base-Base interactions energy: -242.789 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.421 local terms energy: -147.142281 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -332.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297865 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.271 local terms energy: -137.750163 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -376.997097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.997097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997097 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.834 local terms energy: -142.038452 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -312.810308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.810308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.810308 (E_RNA) where: Base-Base interactions energy: -204.607 where: short stacking energy: -95.988 Base-Backbone interact. energy: 1.280 local terms energy: -109.482706 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -338.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468800 (E_RNA) where: Base-Base interactions energy: -212.031 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.901 local terms energy: -125.536667 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -258.638711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638711 (E_RNA) where: Base-Base interactions energy: -145.064 where: short stacking energy: -89.617 Base-Backbone interact. energy: 1.427 local terms energy: -115.001481 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -158.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.814139 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -49.677 Base-Backbone interact. energy: -1.220 local terms energy: -100.169379 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: 6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -470.554577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.554577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.554577 (E_RNA) where: Base-Base interactions energy: -320.698 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.565 local terms energy: -149.291557 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -446.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.608629 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.696 local terms energy: -139.185693 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -19.495 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -430.006432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.006432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.006432 (E_RNA) where: Base-Base interactions energy: -280.727 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.528 local terms energy: -148.751458 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -416.065202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065202 (E_RNA) where: Base-Base interactions energy: -278.135 where: short stacking energy: -144.519 Base-Backbone interact. energy: 0.732 local terms energy: -138.661930 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -424.987252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.987252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.987252 (E_RNA) where: Base-Base interactions energy: -274.998 where: short stacking energy: -145.129 Base-Backbone interact. energy: -1.591 local terms energy: -148.398131 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.687 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -358.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702230 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.772 local terms energy: -133.249116 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -29.307 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -363.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.381733 (E_RNA) where: Base-Base interactions energy: -227.663 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.480 local terms energy: -135.238843 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -308.251579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.251579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.251579 (E_RNA) where: Base-Base interactions energy: -184.728 where: short stacking energy: -97.874 Base-Backbone interact. energy: -1.390 local terms energy: -122.133825 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -15.850 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -247.109070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.109070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.109070 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -69.723 Base-Backbone interact. energy: 0.269 local terms energy: -128.674370 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -169.167999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.167999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.167999 (E_RNA) where: Base-Base interactions energy: -69.682 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.143 local terms energy: -99.343053 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -469.001614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.001614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.001614 (E_RNA) where: Base-Base interactions energy: -316.408 where: short stacking energy: -162.957 Base-Backbone interact. energy: -1.194 local terms energy: -151.399434 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -474.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.826468 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.771 local terms energy: -146.614282 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -23.452 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -425.034036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.034036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034036 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.153 local terms energy: -150.605718 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -32.140 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -413.412962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.412962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.412962 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -126.985 Base-Backbone interact. energy: 1.332 local terms energy: -150.386633 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -415.394658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.394658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.394658 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -120.089 Base-Backbone interact. energy: -1.566 local terms energy: -118.457894 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -365.155145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155145 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -125.420 Base-Backbone interact. energy: -1.109 local terms energy: -131.510057 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -28.166 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -409.043534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043534 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.048 local terms energy: -134.783245 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -265.757778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.757778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.757778 (E_RNA) where: Base-Base interactions energy: -155.821 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.156 local terms energy: -109.781235 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.071 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -290.020330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.020330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.020330 (E_RNA) where: Base-Base interactions energy: -170.684 where: short stacking energy: -94.763 Base-Backbone interact. energy: -1.811 local terms energy: -117.524791 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -174.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.305098 (E_RNA) where: Base-Base interactions energy: -77.192 where: short stacking energy: -52.698 Base-Backbone interact. energy: 0.326 local terms energy: -97.438827 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -490.121470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121470 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.746 local terms energy: -147.340065 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -461.756840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756840 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -134.899 Base-Backbone interact. energy: -1.700 local terms energy: -143.589083 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -446.729454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.729454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.729454 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.972 local terms energy: -149.971852 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -426.080780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.080780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.080780 (E_RNA) where: Base-Base interactions energy: -295.305 where: short stacking energy: -143.622 Base-Backbone interact. energy: 1.052 local terms energy: -131.827988 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -438.306691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.306691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.306691 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.849 local terms energy: -129.103421 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -402.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.874921 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.114 local terms energy: -138.734115 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -399.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.652751 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -131.772 Base-Backbone interact. energy: 0.538 local terms energy: -138.726096 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.186 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -243.846945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.846945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.846945 (E_RNA) where: Base-Base interactions energy: -140.912 where: short stacking energy: -68.381 Base-Backbone interact. energy: 0.519 local terms energy: -103.454238 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.655 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -331.760170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760170 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.551 local terms energy: -126.166708 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -158.280386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.280386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.280386 (E_RNA) where: Base-Base interactions energy: -57.219 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.535 local terms energy: -100.526776 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -515.280651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280651 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.064 local terms energy: -167.179586 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -38.669 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -447.016742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.016742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016742 (E_RNA) where: Base-Base interactions energy: -298.835 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.356 local terms energy: -147.826207 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -32.708 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: 13 Temperature: 1.000000 Total energy: -456.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.506354 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.243 local terms energy: -140.656145 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -467.742776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.742776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.742776 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -128.789 Base-Backbone interact. energy: -1.160 local terms energy: -130.396528 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -388.610931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610931 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -114.958 Base-Backbone interact. energy: -1.365 local terms energy: -129.829264 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -448.782140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.782140 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.026 local terms energy: -143.999741 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.077 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -401.279890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.279890 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -121.663 Base-Backbone interact. energy: 1.417 local terms energy: -137.430716 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -360.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.152814 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -108.207 Base-Backbone interact. energy: 0.561 local terms energy: -106.741424 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -15.928 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -272.246454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.246454 (E_RNA) where: Base-Base interactions energy: -166.997 where: short stacking energy: -80.548 Base-Backbone interact. energy: -1.163 local terms energy: -104.086747 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -163.161191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.161191 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.377 local terms energy: -89.982166 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -7.437 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -514.020727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020727 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.863 local terms energy: -156.943889 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -465.352216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.352216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352216 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.477 local terms energy: -153.565753 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -467.883497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883497 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.246 local terms energy: -154.767382 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -24.423 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -445.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.279298 (E_RNA) where: Base-Base interactions energy: -300.261 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.635 local terms energy: -144.384098 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.910107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.910107 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -156.189 Base-Backbone interact. energy: 0.294 local terms energy: -156.187391 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.432 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -357.040290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.040290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.040290 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -118.628 Base-Backbone interact. energy: 0.791 local terms energy: -111.198394 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -395.791033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.791033 (E_RNA) where: Base-Base interactions energy: -265.301 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.313 local terms energy: -130.177561 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -369.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.815080 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -102.942 Base-Backbone interact. energy: 1.161 local terms energy: -125.635586 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -17.283 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -267.755116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755116 (E_RNA) where: Base-Base interactions energy: -157.258 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.300 local terms energy: -110.196865 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -197.428282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.428282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.428282 (E_RNA) where: Base-Base interactions energy: -108.071 where: short stacking energy: -61.777 Base-Backbone interact. energy: -1.062 local terms energy: -88.295352 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: 3.185 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -522.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325160 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.450 local terms energy: -149.503850 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -498.898955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.898955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898955 (E_RNA) where: Base-Base interactions energy: -318.382 where: short stacking energy: -166.593 Base-Backbone interact. energy: 0.241 local terms energy: -180.758785 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -457.701107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.701107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.701107 (E_RNA) where: Base-Base interactions energy: -289.251 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.677 local terms energy: -167.772694 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -466.300810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.300810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300810 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.757 local terms energy: -162.370172 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -438.628870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.628870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.628870 (E_RNA) where: Base-Base interactions energy: -297.025 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.608 local terms energy: -140.995853 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -418.813570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.813570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813570 (E_RNA) where: Base-Base interactions energy: -280.186 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.136 local terms energy: -138.491629 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -332.838006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.838006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.838006 (E_RNA) where: Base-Base interactions energy: -211.798 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.364 local terms energy: -120.675633 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -385.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474146 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.526 local terms energy: -138.009004 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -254.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.730403 (E_RNA) where: Base-Base interactions energy: -153.298 where: short stacking energy: -78.030 Base-Backbone interact. energy: -0.325 local terms energy: -101.107810 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -6.072 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -189.237701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.237701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.237701 (E_RNA) where: Base-Base interactions energy: -98.015 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.480 local terms energy: -90.742415 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -500.121114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.121114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121114 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -175.531 Base-Backbone interact. energy: -0.597 local terms energy: -163.765658 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.883 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -516.391456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.391456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391456 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -150.488 Base-Backbone interact. energy: 0.197 local terms energy: -168.399648 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.006 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -489.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.555076 (E_RNA) where: Base-Base interactions energy: -320.103 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.118 local terms energy: -169.334693 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -444.644332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644332 (E_RNA) where: Base-Base interactions energy: -293.278 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.446 local terms energy: -150.920650 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -402.842208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.842208 (E_RNA) where: Base-Base interactions energy: -280.762 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.316 local terms energy: -121.765043 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -395.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076507 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.306 local terms energy: -120.697883 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -406.796469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.796469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.796469 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.398 local terms energy: -149.915216 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -300.145036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.145036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.145036 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -91.877 Base-Backbone interact. energy: -1.607 local terms energy: -114.462541 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -12.802 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -234.901804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.901804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.901804 (E_RNA) where: Base-Base interactions energy: -117.263 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.700 local terms energy: -116.938161 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -236.357846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357846 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.222 local terms energy: -115.030209 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -11.009 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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -490.948271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948271 (E_RNA) where: Base-Base interactions energy: -328.552 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.134 local terms energy: -162.262347 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -528.317248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317248 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.716 local terms energy: -155.271185 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -469.581751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.581751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.581751 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -142.804 Base-Backbone interact. energy: 5.068 local terms energy: -158.786645 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -474.976229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.976229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.976229 (E_RNA) where: Base-Base interactions energy: -319.019 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.220 local terms energy: -155.737475 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.855 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -432.678756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.678756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.678756 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.940 local terms energy: -136.858342 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -409.117410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.117410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.117410 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.070 local terms energy: -135.068408 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -357.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.212755 (E_RNA) where: Base-Base interactions energy: -226.399 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.656 local terms energy: -130.158225 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -23.732 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -282.679905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.679905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679905 (E_RNA) where: Base-Base interactions energy: -189.289 where: short stacking energy: -85.662 Base-Backbone interact. energy: 0.686 local terms energy: -94.076741 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -211.230909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230909 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -62.897 Base-Backbone interact. energy: 1.557 local terms energy: -104.933715 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -6.524 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -228.521828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.521828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.521828 (E_RNA) where: Base-Base interactions energy: -130.155 where: short stacking energy: -74.026 Base-Backbone interact. energy: -1.039 local terms energy: -97.328047 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -541.624246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624246 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.776 local terms energy: -162.111052 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -499.449751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.449751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449751 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -173.551 Base-Backbone interact. energy: 0.655 local terms energy: -170.179306 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -495.047006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.047006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047006 (E_RNA) where: Base-Base interactions energy: -341.663 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.349 local terms energy: -153.035165 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -460.063597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.063597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.063597 (E_RNA) where: Base-Base interactions energy: -315.560 where: short stacking energy: -139.658 Base-Backbone interact. energy: -1.952 local terms energy: -142.551101 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.949 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -466.158574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.158574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.158574 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -145.464 Base-Backbone interact. energy: -0.416 local terms energy: -157.510629 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -433.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.748105 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.790 local terms energy: -136.055423 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -400.249737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.249737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.249737 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -132.088 Base-Backbone interact. energy: 1.276 local terms energy: -113.976925 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -20.886 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -330.752270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.752270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752270 (E_RNA) where: Base-Base interactions energy: -205.892 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.248 local terms energy: -124.612078 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -254.557968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.557968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557968 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.639 local terms energy: -101.964287 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -214.752514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.752514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.752514 (E_RNA) where: Base-Base interactions energy: -115.471 where: short stacking energy: -60.177 Base-Backbone interact. energy: 0.854 local terms energy: -100.135377 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -540.359791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.359791 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.772 local terms energy: -167.053044 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.519 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -496.260241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.260241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260241 (E_RNA) where: Base-Base interactions energy: -334.061 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.364 local terms energy: -161.834784 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -481.789372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.789372 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -154.063 Base-Backbone interact. energy: 2.153 local terms energy: -158.337372 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -35.457 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -489.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.947775 (E_RNA) where: Base-Base interactions energy: -331.007 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.065 local terms energy: -158.876700 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -23.331 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -436.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.986402 (E_RNA) where: Base-Base interactions energy: -286.087 where: short stacking energy: -133.716 Base-Backbone interact. energy: -1.049 local terms energy: -149.850455 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -431.859931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.859931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.859931 (E_RNA) where: Base-Base interactions energy: -290.924 where: short stacking energy: -140.406 Base-Backbone interact. energy: -1.130 local terms energy: -139.805899 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -365.210566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210566 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.553 local terms energy: -119.184897 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -308.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588103 (E_RNA) where: Base-Base interactions energy: -196.702 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.235 local terms energy: -111.651141 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -247.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.278498 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.529 local terms energy: -109.067956 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -234.469162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469162 (E_RNA) where: Base-Base interactions energy: -126.443 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.839 local terms energy: -107.187763 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -542.005008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005008 (E_RNA) where: Base-Base interactions energy: -376.604 where: short stacking energy: -158.556 Base-Backbone interact. energy: 0.656 local terms energy: -166.056909 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.021011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021011 (E_RNA) where: Base-Base interactions energy: -327.707 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.288 local terms energy: -171.025461 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -509.836306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.836306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836306 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.543 local terms energy: -158.718213 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -37.534 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: 20 Temperature: 1.050000 Total energy: -471.015587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.015587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015587 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.404 local terms energy: -157.190430 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -425.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.111304 (E_RNA) where: Base-Base interactions energy: -285.790 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.958 local terms energy: -138.362824 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -430.175838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.175838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.175838 (E_RNA) where: Base-Base interactions energy: -286.373 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.245 local terms energy: -143.557540 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -353.931023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.931023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.931023 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -108.072 Base-Backbone interact. energy: -1.051 local terms energy: -118.678376 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -15.587 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -292.613807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.613807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.613807 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -91.731 Base-Backbone interact. energy: -1.163 local terms energy: -115.568818 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -242.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256562 (E_RNA) where: Base-Base interactions energy: -119.340 where: short stacking energy: -69.469 Base-Backbone interact. energy: 0.596 local terms energy: -123.512684 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -11.834 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: 20 Temperature: 1.350000 Total energy: -212.480290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.480290 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -55.413 Base-Backbone interact. energy: 5.249 local terms energy: -92.516876 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -548.831636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831636 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.703 local terms energy: -159.100199 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -513.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484383 (E_RNA) where: Base-Base interactions energy: -366.414 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.110 local terms energy: -146.960646 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -501.449450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.449450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.449450 (E_RNA) where: Base-Base interactions energy: -334.874 where: short stacking energy: -156.620 Base-Backbone interact. energy: 1.376 local terms energy: -167.950997 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -475.077312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077312 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -157.191 Base-Backbone interact. energy: 1.590 local terms energy: -157.466251 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -417.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.924270 (E_RNA) where: Base-Base interactions energy: -281.474 where: short stacking energy: -129.223 Base-Backbone interact. energy: 0.091 local terms energy: -136.541443 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -27.790 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -429.446348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.446348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.446348 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -134.120 Base-Backbone interact. energy: -1.825 local terms energy: -132.199448 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -377.765589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.765589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765589 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -117.858 Base-Backbone interact. energy: -1.129 local terms energy: -116.122357 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -13.726 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -333.201798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.201798 (E_RNA) where: Base-Base interactions energy: -220.796 where: short stacking energy: -105.598 Base-Backbone interact. energy: 0.112 local terms energy: -112.517904 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -241.075740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.075740 (E_RNA) where: Base-Base interactions energy: -129.381 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.773 local terms energy: -110.921919 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -24.611 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -230.172630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172630 (E_RNA) where: Base-Base interactions energy: -125.156 where: short stacking energy: -74.367 Base-Backbone interact. energy: -0.957 local terms energy: -104.060380 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -10.412 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -544.233899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233899 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -151.956 Base-Backbone interact. energy: 0.137 local terms energy: -153.719932 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -526.486937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.486937 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -155.195 Base-Backbone interact. energy: 0.455 local terms energy: -166.456361 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -504.383468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.383468 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.921 local terms energy: -165.166163 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.222 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -489.120571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120571 (E_RNA) where: Base-Base interactions energy: -335.625 where: short stacking energy: -151.811 Base-Backbone interact. energy: -1.086 local terms energy: -152.409941 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -444.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.189760 (E_RNA) where: Base-Base interactions energy: -298.599 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.517 local terms energy: -145.074142 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.592 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -384.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881754 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.384 local terms energy: -129.672703 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -391.506449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.506449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.506449 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.355 local terms energy: -136.001216 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -319.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792202 (E_RNA) where: Base-Base interactions energy: -198.980 where: short stacking energy: -94.876 Base-Backbone interact. energy: 0.171 local terms energy: -120.982959 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -259.716317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.716317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.716317 (E_RNA) where: Base-Base interactions energy: -144.724 where: short stacking energy: -90.034 Base-Backbone interact. energy: 0.137 local terms energy: -115.129871 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -226.547113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547113 (E_RNA) where: Base-Base interactions energy: -113.960 where: short stacking energy: -72.123 Base-Backbone interact. energy: -1.619 local terms energy: -110.968171 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -526.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708239 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -151.269 Base-Backbone interact. energy: 0.277 local terms energy: -153.026818 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -33.852 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -540.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086900 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -164.336 Base-Backbone interact. energy: 0.153 local terms energy: -162.918498 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -506.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914607 (E_RNA) where: Base-Base interactions energy: -343.096 where: short stacking energy: -139.259 Base-Backbone interact. energy: -1.102 local terms energy: -162.717245 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.457 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -463.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930254 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.156 local terms energy: -155.911959 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -440.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.601213 (E_RNA) where: Base-Base interactions energy: -293.202 where: short stacking energy: -136.934 Base-Backbone interact. energy: -1.192 local terms energy: -146.207744 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -431.622778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622778 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.489 local terms energy: -128.078256 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -330.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.448605 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.522 local terms energy: -127.684571 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -337.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.131011 (E_RNA) where: Base-Base interactions energy: -205.474 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.392 local terms energy: -131.265005 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -16.090 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -234.382994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.382994 (E_RNA) where: Base-Base interactions energy: -138.822 where: short stacking energy: -70.317 Base-Backbone interact. energy: 1.475 local terms energy: -97.036397 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -238.036766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.036766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.036766 (E_RNA) where: Base-Base interactions energy: -152.384 where: short stacking energy: -64.414 Base-Backbone interact. energy: 0.357 local terms energy: -86.009196 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -540.167874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.167874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.167874 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.285 local terms energy: -173.472508 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -517.715102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.715102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715102 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -144.059 Base-Backbone interact. energy: 0.921 local terms energy: -140.349587 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -29.656 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -515.000135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.000135 (E_RNA) where: Base-Base interactions energy: -355.356 where: short stacking energy: -152.446 Base-Backbone interact. energy: -1.043 local terms energy: -158.601068 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -470.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304179 (E_RNA) where: Base-Base interactions energy: -311.360 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.813 local terms energy: -158.131647 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -476.934369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.934369 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.484 local terms energy: -159.518798 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -40.474 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -436.465435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.465435 (E_RNA) where: Base-Base interactions energy: -293.483 where: short stacking energy: -139.083 Base-Backbone interact. energy: 0.739 local terms energy: -143.720927 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -31.376 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -340.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496100 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.167 local terms energy: -129.187144 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -324.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.274858 (E_RNA) where: Base-Base interactions energy: -210.531 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.699 local terms energy: -113.044443 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -286.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.246345 (E_RNA) where: Base-Base interactions energy: -187.255 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.641 local terms energy: -98.350066 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -178.160967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.160967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.160967 (E_RNA) where: Base-Base interactions energy: -79.134 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.034 local terms energy: -98.993324 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -535.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.097856 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -162.175 Base-Backbone interact. energy: -1.173 local terms energy: -170.569817 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -41.548 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: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -507.987632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987632 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.631 local terms energy: -154.432196 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -40.067 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -506.972492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972492 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -140.860 Base-Backbone interact. energy: -2.352 local terms energy: -145.207190 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -34.376 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -492.287410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.287410 (E_RNA) where: Base-Base interactions energy: -345.126 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.217 local terms energy: -146.944140 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -437.612194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.612194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612194 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.186 local terms energy: -145.506168 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -426.563598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.563598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563598 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -126.262 Base-Backbone interact. energy: -1.215 local terms energy: -138.226972 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -25.884 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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -343.986212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986212 (E_RNA) where: Base-Base interactions energy: -226.916 where: short stacking energy: -98.169 Base-Backbone interact. energy: 0.334 local terms energy: -117.404609 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -327.069386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.069386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.069386 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.446 local terms energy: -120.411249 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -348.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.156171 (E_RNA) where: Base-Base interactions energy: -215.240 where: short stacking energy: -101.198 Base-Backbone interact. energy: 0.248 local terms energy: -133.164647 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -28.618 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -184.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.696934 (E_RNA) where: Base-Base interactions energy: -75.215 where: short stacking energy: -75.133 Base-Backbone interact. energy: 0.883 local terms energy: -110.364275 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -3.346 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -544.012424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012424 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.683 local terms energy: -169.118415 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -502.854594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854594 (E_RNA) where: Base-Base interactions energy: -345.104 where: short stacking energy: -151.565 Base-Backbone interact. energy: -1.065 local terms energy: -156.686025 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -513.969866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969866 (E_RNA) where: Base-Base interactions energy: -359.852 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.773 local terms energy: -153.345283 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -513.535182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535182 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.594 local terms energy: -153.583361 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -444.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.156027 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -130.237 Base-Backbone interact. energy: 1.585 local terms energy: -144.289118 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -427.756767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.756767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.756767 (E_RNA) where: Base-Base interactions energy: -285.625 where: short stacking energy: -134.555 Base-Backbone interact. energy: 2.720 local terms energy: -144.851267 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.825 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -332.685710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.685710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.685710 (E_RNA) where: Base-Base interactions energy: -210.857 where: short stacking energy: -104.343 Base-Backbone interact. energy: 1.434 local terms energy: -123.262376 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -372.069783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069783 (E_RNA) where: Base-Base interactions energy: -243.587 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.743 local terms energy: -127.739722 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -364.494278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.494278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494278 (E_RNA) where: Base-Base interactions energy: -230.399 where: short stacking energy: -94.011 Base-Backbone interact. energy: 1.051 local terms energy: -135.146579 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -149.817890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.817890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.817890 (E_RNA) where: Base-Base interactions energy: -55.486 where: short stacking energy: -50.656 Base-Backbone interact. energy: 3.527 local terms energy: -97.858429 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -551.891285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891285 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -176.182 Base-Backbone interact. energy: 0.749 local terms energy: -175.042261 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -539.000296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.000296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000296 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.326 local terms energy: -159.157009 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -492.981302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.981302 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.840 local terms energy: -169.444286 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.403829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403829 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.236 local terms energy: -157.725419 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -459.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.404900 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -148.487 Base-Backbone interact. energy: -1.116 local terms energy: -138.396978 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -358.719288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.719288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.719288 (E_RNA) where: Base-Base interactions energy: -220.668 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.650 local terms energy: -137.401206 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -345.990794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.990794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.990794 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.826 local terms energy: -124.601160 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -407.684206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.684206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.684206 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -132.126 Base-Backbone interact. energy: 0.164 local terms energy: -131.260327 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -378.679795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.679795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.679795 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -112.969 Base-Backbone interact. energy: 3.828 local terms energy: -131.745272 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -219.286308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.286308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.286308 (E_RNA) where: Base-Base interactions energy: -121.743 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.652 local terms energy: -96.891791 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -544.255054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255054 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.178 local terms energy: -176.812626 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -522.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398796 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.590 local terms energy: -157.858206 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -551.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424889 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.414 local terms energy: -171.633987 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -27.463 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -564.776940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776940 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.609 local terms energy: -168.883950 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -450.442754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.442754 (E_RNA) where: Base-Base interactions energy: -312.814 where: short stacking energy: -144.613 Base-Backbone interact. energy: 0.961 local terms energy: -138.589838 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -356.421334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.421334 (E_RNA) where: Base-Base interactions energy: -213.466 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.136 local terms energy: -142.820186 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -378.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.147450 (E_RNA) where: Base-Base interactions energy: -254.436 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.994 local terms energy: -122.716754 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -305.560301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.560301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.560301 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -93.309 Base-Backbone interact. energy: -1.741 local terms energy: -115.934760 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -367.234911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.234911 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.528 local terms energy: -115.060255 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -151.899638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.899638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899638 (E_RNA) where: Base-Base interactions energy: -61.560 where: short stacking energy: -37.745 Base-Backbone interact. energy: 0.641 local terms energy: -90.980024 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: 4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -539.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006453 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -171.934 Base-Backbone interact. energy: 0.361 local terms energy: -173.241779 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -549.778897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.778897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778897 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -158.023 Base-Backbone interact. energy: -1.150 local terms energy: -166.929627 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -514.993124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.993124 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -139.217 Base-Backbone interact. energy: -1.858 local terms energy: -156.129838 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -34.807 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -477.100642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100642 (E_RNA) where: Base-Base interactions energy: -326.379 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.445 local terms energy: -150.276707 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -546.642539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642539 (E_RNA) where: Base-Base interactions energy: -388.589 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.715 local terms energy: -157.338733 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.346 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -439.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.732229 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -129.933 Base-Backbone interact. energy: 0.117 local terms energy: -147.117985 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -353.840251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.840251 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.181 local terms energy: -125.181375 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -369.482443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.482443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.482443 (E_RNA) where: Base-Base interactions energy: -240.212 where: short stacking energy: -113.507 Base-Backbone interact. energy: -1.379 local terms energy: -127.892255 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -26.786 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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -242.669061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.669061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.669061 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -78.077 Base-Backbone interact. energy: -1.040 local terms energy: -95.491260 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -150.562775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.562775 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.205 local terms energy: -93.073110 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -560.039256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039256 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.838 local terms energy: -159.520516 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -38.987 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -538.306626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306626 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.693 local terms energy: -162.785143 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -44.143 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -514.537245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.537245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537245 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.679 local terms energy: -148.923579 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -472.188155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.188155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188155 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -141.315 Base-Backbone interact. energy: -1.521 local terms energy: -146.458959 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -35.240 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -545.867655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867655 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.181 local terms energy: -155.851662 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -26.216 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: 30 Temperature: 1.150000 Total energy: -446.223806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.223806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223806 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.471 local terms energy: -140.273373 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -31.851 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -409.971219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.971219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.971219 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.498 local terms energy: -130.024640 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -22.420 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -354.025757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.025757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.025757 (E_RNA) where: Base-Base interactions energy: -216.549 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.075 local terms energy: -137.402013 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -29.794 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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -261.542646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.542646 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.710 local terms energy: -113.772989 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -19.788 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -163.932781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.932781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.932781 (E_RNA) where: Base-Base interactions energy: -68.526 where: short stacking energy: -63.300 Base-Backbone interact. energy: -0.656 local terms energy: -94.750590 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -5.009 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: 31 Temperature: 0.900000 Total energy: -563.579941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579941 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -174.329 Base-Backbone interact. energy: 0.358 local terms energy: -171.065805 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -544.058741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058741 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.237 local terms energy: -170.915525 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -496.560985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.560985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.560985 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.085 local terms energy: -158.584627 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -557.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056847 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.804 local terms energy: -165.839323 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -481.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.847475 (E_RNA) where: Base-Base interactions energy: -325.064 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.179 local terms energy: -156.605107 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -439.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.343207 (E_RNA) where: Base-Base interactions energy: -297.476 where: short stacking energy: -128.527 Base-Backbone interact. energy: -1.764 local terms energy: -140.103078 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -402.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693935 (E_RNA) where: Base-Base interactions energy: -281.445 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.717 local terms energy: -120.531423 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -25.261 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -313.373416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373416 (E_RNA) where: Base-Base interactions energy: -189.645 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.255 local terms energy: -123.472807 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -273.565412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.565412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.565412 (E_RNA) where: Base-Base interactions energy: -155.278 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.595 local terms energy: -117.691551 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -17.669 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -149.359963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.359963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.359963 (E_RNA) where: Base-Base interactions energy: -58.215 where: short stacking energy: -41.963 Base-Backbone interact. energy: 0.395 local terms energy: -91.540257 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: 2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -542.172135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.172135 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.659 local terms energy: -168.303806 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.323 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -552.306599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.306599 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.485 local terms energy: -157.886910 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -44.568 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -590.582828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582828 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -173.107 Base-Backbone interact. energy: 0.130 local terms energy: -166.040028 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -494.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.466415 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.820 local terms energy: -144.349388 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -15.906 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -444.609939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609939 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.859 local terms energy: -134.163314 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -27.347 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -433.928276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.928276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.928276 (E_RNA) where: Base-Base interactions energy: -285.624 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.259 local terms energy: -148.045428 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -415.656145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.656145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656145 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -139.807 Base-Backbone interact. energy: -1.287 local terms energy: -132.735920 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -325.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.286974 (E_RNA) where: Base-Base interactions energy: -200.467 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.624 local terms energy: -124.195573 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -22.802 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -168.021158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.021158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.021158 (E_RNA) where: Base-Base interactions energy: -75.767 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.445 local terms energy: -91.809323 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -7.001 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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -218.107429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.107429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.107429 (E_RNA) where: Base-Base interactions energy: -110.619 where: short stacking energy: -57.758 Base-Backbone interact. energy: 0.120 local terms energy: -107.607949 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -545.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.545733 (E_RNA) where: Base-Base interactions energy: -376.349 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.113 local terms energy: -169.083585 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -598.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582088 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.889 local terms energy: -176.394895 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -22.463 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -547.582659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582659 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.293 local terms energy: -170.170771 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.506 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -501.922242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.922242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922242 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -150.612 Base-Backbone interact. energy: 1.132 local terms energy: -149.368277 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -459.816444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.816444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.816444 (E_RNA) where: Base-Base interactions energy: -306.161 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.786 local terms energy: -152.869455 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -34.203 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: 33 Temperature: 1.150000 Total energy: -451.996203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.996203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.996203 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.668 local terms energy: -131.246781 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -420.631906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.631906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.631906 (E_RNA) where: Base-Base interactions energy: -282.479 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.463 local terms energy: -137.689256 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -31.106 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -328.838489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.838489 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.218 local terms energy: -132.154492 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -181.699867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.699867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.699867 (E_RNA) where: Base-Base interactions energy: -82.692 where: short stacking energy: -74.870 Base-Backbone interact. energy: 0.227 local terms energy: -99.234765 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -5.075 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -223.085113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.085113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.085113 (E_RNA) where: Base-Base interactions energy: -121.391 where: short stacking energy: -74.904 Base-Backbone interact. energy: 1.060 local terms energy: -102.754498 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.319347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319347 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -181.881 Base-Backbone interact. energy: -0.368 local terms energy: -170.867922 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -529.434488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434488 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.580 local terms energy: -157.616231 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -44.319 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -551.103198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103198 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.601 local terms energy: -169.695448 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -46.667 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: 34 Temperature: 1.050000 Total energy: -481.324386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.324386 (E_RNA) where: Base-Base interactions energy: -342.692 where: short stacking energy: -128.453 Base-Backbone interact. energy: -1.935 local terms energy: -136.697158 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -463.057309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.057309 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -141.964 Base-Backbone interact. energy: -1.015 local terms energy: -146.939396 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -41.841 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -458.869287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.869287 (E_RNA) where: Base-Base interactions energy: -310.371 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.155 local terms energy: -148.342878 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -413.518329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.518329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.518329 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -124.864 Base-Backbone interact. energy: 0.850 local terms energy: -137.984482 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -339.827782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.827782 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.599 local terms energy: -135.401471 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -185.754938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.754938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.754938 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -77.930 Base-Backbone interact. energy: -1.049 local terms energy: -105.715218 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -171.268048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.268048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.268048 (E_RNA) where: Base-Base interactions energy: -73.711 where: short stacking energy: -60.271 Base-Backbone interact. energy: 0.552 local terms energy: -98.109911 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -613.804441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804441 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -191.901 Base-Backbone interact. energy: -1.081 local terms energy: -181.465847 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -56.221 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: 35 Temperature: 0.950000 Total energy: -565.874721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874721 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.738 local terms energy: -173.648253 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -528.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.934806 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.982 local terms energy: -164.934519 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -43.600 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -497.188554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188554 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.043 local terms energy: -143.339171 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -36.694 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -473.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676793 (E_RNA) where: Base-Base interactions energy: -338.540 where: short stacking energy: -132.164 Base-Backbone interact. energy: 1.874 local terms energy: -137.011393 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -414.794375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.794375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.794375 (E_RNA) where: Base-Base interactions energy: -290.882 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.350 local terms energy: -123.562414 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -425.239103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239103 (E_RNA) where: Base-Base interactions energy: -283.245 where: short stacking energy: -129.147 Base-Backbone interact. energy: 0.208 local terms energy: -142.201898 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -337.451947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451947 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.698 local terms energy: -116.115912 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -162.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.597033 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.444 local terms energy: -95.999881 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -185.482674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.482674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.482674 (E_RNA) where: Base-Base interactions energy: -85.954 where: short stacking energy: -59.580 Base-Backbone interact. energy: 0.391 local terms energy: -99.919551 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -4.655 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -625.360090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.360090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360090 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -187.893 Base-Backbone interact. energy: 0.101 local terms energy: -190.185291 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -554.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395534 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.085 local terms energy: -172.047724 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -45.586 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -529.185206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185206 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.098 local terms energy: -164.156104 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -504.149533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.149533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.149533 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -137.747 Base-Backbone interact. energy: -2.207 local terms energy: -144.442356 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -495.568192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.568192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.568192 (E_RNA) where: Base-Base interactions energy: -356.278 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.294 local terms energy: -138.996755 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -38.426 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -426.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.123190 (E_RNA) where: Base-Base interactions energy: -290.052 where: short stacking energy: -113.802 Base-Backbone interact. energy: -1.145 local terms energy: -134.925831 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -398.592933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.592933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.592933 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -116.138 Base-Backbone interact. energy: 0.377 local terms energy: -121.490803 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -344.402561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.402561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402561 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.515 local terms energy: -123.984631 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -21.288 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -182.558902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.558902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.558902 (E_RNA) where: Base-Base interactions energy: -76.771 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.935 local terms energy: -104.852679 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -7.790 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -172.855966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.855966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.855966 (E_RNA) where: Base-Base interactions energy: -73.898 where: short stacking energy: -61.153 Base-Backbone interact. energy: 1.156 local terms energy: -100.114716 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -633.990115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.990115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.990115 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -191.888 Base-Backbone interact. energy: -0.008 local terms energy: -189.981730 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -58.339 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: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -551.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810673 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -176.571 Base-Backbone interact. energy: -0.124 local terms energy: -164.111032 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -514.070897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.070897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.070897 (E_RNA) where: Base-Base interactions energy: -354.762 where: short stacking energy: -164.208 Base-Backbone interact. energy: 0.143 local terms energy: -159.451887 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -491.634583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.634583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634583 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -139.775 Base-Backbone interact. energy: 1.429 local terms energy: -146.389473 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -473.887508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.887508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887508 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.979 local terms energy: -147.203893 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -43.648 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -423.893292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.893292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.893292 (E_RNA) where: Base-Base interactions energy: -295.775 where: short stacking energy: -135.642 Base-Backbone interact. energy: -0.056 local terms energy: -128.062376 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -397.464843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464843 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.560 local terms energy: -125.522806 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -346.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723215 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.104 local terms energy: -133.993079 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -262.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.667480 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -67.565 Base-Backbone interact. energy: -2.924 local terms energy: -112.509345 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -183.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.594632 (E_RNA) where: Base-Base interactions energy: -98.320 where: short stacking energy: -58.270 Base-Backbone interact. energy: -2.158 local terms energy: -83.116939 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 1.067 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -630.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.798641 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -193.471 Base-Backbone interact. energy: -0.667 local terms energy: -191.712410 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -58.384 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: 38 Temperature: 0.950000 Total energy: -547.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463946 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.083 local terms energy: -160.509913 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.081 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -519.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.164046 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -156.759 Base-Backbone interact. energy: 0.297 local terms energy: -174.128445 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -493.539849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.539849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.539849 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -145.369 Base-Backbone interact. energy: -1.458 local terms energy: -142.248331 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -461.068861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.068861 (E_RNA) where: Base-Base interactions energy: -309.588 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.500 local terms energy: -150.980840 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -39.965 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -425.944232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.944232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944232 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -131.246 Base-Backbone interact. energy: 0.710 local terms energy: -142.848712 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -413.630483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.630483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.630483 (E_RNA) where: Base-Base interactions energy: -278.533 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.377 local terms energy: -134.720871 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -328.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.916277 (E_RNA) where: Base-Base interactions energy: -193.471 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.352 local terms energy: -135.093112 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -331.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.655945 (E_RNA) where: Base-Base interactions energy: -202.293 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.507 local terms energy: -128.856343 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -174.567029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.567029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.567029 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -43.826 Base-Backbone interact. energy: 0.565 local terms energy: -105.541446 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -642.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.522097 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -194.003 Base-Backbone interact. energy: -1.147 local terms energy: -195.412260 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -58.694 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -563.485777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485777 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -161.583 Base-Backbone interact. energy: -1.132 local terms energy: -160.511430 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -517.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003910 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -148.803 Base-Backbone interact. energy: -1.881 local terms energy: -149.812766 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -473.061904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.061904 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.357 local terms energy: -136.296729 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -458.377067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.377067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.377067 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.927 local terms energy: -151.585497 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -21.479 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -438.537124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.537124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.537124 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.383 local terms energy: -148.691817 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -35.622 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -412.354439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.354439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.354439 (E_RNA) where: Base-Base interactions energy: -274.791 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.559 local terms energy: -137.003836 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -30.317 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -316.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537848 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.265 local terms energy: -115.614568 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -332.273862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.273862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.273862 (E_RNA) where: Base-Base interactions energy: -215.078 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.459 local terms energy: -116.737326 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -160.401262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.401262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.401262 (E_RNA) where: Base-Base interactions energy: -71.860 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.236 local terms energy: -88.305606 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -620.823367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.823367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823367 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.004 local terms energy: -177.667360 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -20.461 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -564.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160984 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.414 local terms energy: -169.278566 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -529.440070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440070 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.824 local terms energy: -160.191146 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -45.708 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -456.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.986661 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -126.725 Base-Backbone interact. energy: 1.379 local terms energy: -140.059814 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -471.543954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543954 (E_RNA) where: Base-Base interactions energy: -318.767 where: short stacking energy: -152.583 Base-Backbone interact. energy: -2.883 local terms energy: -149.894034 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -441.094160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.094160 (E_RNA) where: Base-Base interactions energy: -306.174 where: short stacking energy: -137.480 Base-Backbone interact. energy: 1.680 local terms energy: -136.599726 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -436.993288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.993288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.993288 (E_RNA) where: Base-Base interactions energy: -299.222 where: short stacking energy: -127.999 Base-Backbone interact. energy: 1.179 local terms energy: -138.949751 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -322.316949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.316949 (E_RNA) where: Base-Base interactions energy: -199.037 where: short stacking energy: -111.307 Base-Backbone interact. energy: 0.947 local terms energy: -124.227002 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -274.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698083 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -91.077 Base-Backbone interact. energy: 0.147 local terms energy: -100.038150 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -161.666470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.666470 (E_RNA) where: Base-Base interactions energy: -69.699 where: short stacking energy: -55.931 Base-Backbone interact. energy: 3.900 local terms energy: -95.866810 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -632.979149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.979149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979149 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -188.925 Base-Backbone interact. energy: -0.716 local terms energy: -189.122480 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -55.749 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -547.964016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964016 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -165.879 Base-Backbone interact. energy: 0.943 local terms energy: -164.568373 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -544.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.145429 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -172.220 Base-Backbone interact. energy: 2.111 local terms energy: -161.803670 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.008 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -473.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.844549 (E_RNA) where: Base-Base interactions energy: -330.406 where: short stacking energy: -131.815 Base-Backbone interact. energy: -1.197 local terms energy: -142.241436 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -28.358 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -456.690592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.690592 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.331 local terms energy: -147.898368 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -438.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.995704 (E_RNA) where: Base-Base interactions energy: -313.178 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.619 local terms energy: -125.198426 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -420.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.938214 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -131.698 Base-Backbone interact. energy: -1.940 local terms energy: -134.731805 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -31.675 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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -320.289881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.289881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.289881 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.221 local terms energy: -121.415522 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -288.087075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.087075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087075 (E_RNA) where: Base-Base interactions energy: -182.223 where: short stacking energy: -84.823 Base-Backbone interact. energy: 0.036 local terms energy: -105.900320 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -16.259 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -220.330108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330108 (E_RNA) where: Base-Base interactions energy: -120.136 where: short stacking energy: -77.556 Base-Backbone interact. energy: 1.001 local terms energy: -101.194895 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -622.442234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442234 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -188.989 Base-Backbone interact. energy: -0.699 local terms energy: -183.360799 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -561.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200314 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -166.870 Base-Backbone interact. energy: 1.998 local terms energy: -160.314638 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -39.561 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -564.542660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542660 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -177.540 Base-Backbone interact. energy: -1.132 local terms energy: -165.766257 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -457.620281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.620281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.620281 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -131.828 Base-Backbone interact. energy: 1.344 local terms energy: -137.531061 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -28.865 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -483.459629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459629 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.900 local terms energy: -160.428009 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -420.407423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.407423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.407423 (E_RNA) where: Base-Base interactions energy: -277.511 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.286 local terms energy: -142.610591 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.920 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -438.141258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.141258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.141258 (E_RNA) where: Base-Base interactions energy: -296.441 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.761 local terms energy: -140.938495 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -33.588 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -302.760394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.760394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.760394 (E_RNA) where: Base-Base interactions energy: -178.406 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.551 local terms energy: -123.802862 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -305.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090535 (E_RNA) where: Base-Base interactions energy: -196.393 where: short stacking energy: -88.396 Base-Backbone interact. energy: 0.069 local terms energy: -108.766200 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -224.560076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.560076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.560076 (E_RNA) where: Base-Base interactions energy: -120.095 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.509 local terms energy: -103.956115 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -627.288099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.288099 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.552 local terms energy: -183.959990 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.086 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -565.139369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139369 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -163.369 Base-Backbone interact. energy: -1.425 local terms energy: -173.233317 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -541.410324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.410324 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -158.895 Base-Backbone interact. energy: 2.124 local terms energy: -157.588961 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -471.916560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916560 (E_RNA) where: Base-Base interactions energy: -301.302 where: short stacking energy: -151.318 Base-Backbone interact. energy: -1.407 local terms energy: -169.207563 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -435.267187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267187 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.935 local terms energy: -131.951972 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -23.164 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -435.887195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.887195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.887195 (E_RNA) where: Base-Base interactions energy: -294.431 where: short stacking energy: -123.196 Base-Backbone interact. energy: -1.685 local terms energy: -139.771427 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.346 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -410.760812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.760812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760812 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.270 local terms energy: -143.421264 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.865 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -325.430768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.430768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.430768 (E_RNA) where: Base-Base interactions energy: -194.248 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.618 local terms energy: -130.564416 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -284.989206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.989206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989206 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.916 local terms energy: -100.424617 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -250.287195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.287195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.287195 (E_RNA) where: Base-Base interactions energy: -142.339 where: short stacking energy: -61.623 Base-Backbone interact. energy: 1.268 local terms energy: -109.216548 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -11.995 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -629.780439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.780439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.780439 (E_RNA) where: Base-Base interactions energy: -450.678 where: short stacking energy: -185.621 Base-Backbone interact. energy: -0.436 local terms energy: -178.666507 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -54.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -571.328357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328357 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.072 local terms energy: -180.723184 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -47.850 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.424177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.424177 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -166.878 Base-Backbone interact. energy: 0.144 local terms energy: -165.936197 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -40.233 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: 44 Temperature: 1.050000 Total energy: -470.199180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.199180 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.178 local terms energy: -154.369525 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -477.828237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.828237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828237 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -142.277 Base-Backbone interact. energy: -1.157 local terms energy: -140.732063 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -425.411375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.411375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.411375 (E_RNA) where: Base-Base interactions energy: -279.215 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.993 local terms energy: -145.203676 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -394.143769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.143769 (E_RNA) where: Base-Base interactions energy: -279.822 where: short stacking energy: -113.212 Base-Backbone interact. energy: 4.574 local terms energy: -118.895253 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -31.147 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -336.993453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993453 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.171 local terms energy: -135.940672 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -279.890058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.890058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890058 (E_RNA) where: Base-Base interactions energy: -165.505 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.178 local terms energy: -114.206447 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -218.267932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267932 (E_RNA) where: Base-Base interactions energy: -108.553 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.914 local terms energy: -108.801484 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -624.685610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.685610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.685610 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -188.980 Base-Backbone interact. energy: 0.050 local terms energy: -183.156374 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -574.244944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244944 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.353 local terms energy: -172.209393 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -534.100158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.100158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.100158 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.540 local terms energy: -154.119749 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -494.509195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509195 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.476 local terms energy: -148.466943 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -482.440256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440256 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -152.237 Base-Backbone interact. energy: -1.446 local terms energy: -153.866383 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -41.428 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -401.925601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925601 (E_RNA) where: Base-Base interactions energy: -280.397 where: short stacking energy: -113.586 Base-Backbone interact. energy: -1.157 local terms energy: -120.372092 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -377.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970216 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -106.402 Base-Backbone interact. energy: 0.058 local terms energy: -131.592494 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -318.269846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269846 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.263 local terms energy: -121.734143 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -275.082828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.082828 (E_RNA) where: Base-Base interactions energy: -163.030 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.355 local terms energy: -111.697696 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -225.695219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695219 (E_RNA) where: Base-Base interactions energy: -120.418 where: short stacking energy: -77.027 Base-Backbone interact. energy: 0.266 local terms energy: -105.542972 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -631.273815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.273815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.273815 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -182.475 Base-Backbone interact. energy: -0.336 local terms energy: -186.804528 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -566.768374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768374 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.763 local terms energy: -160.498300 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -561.749221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749221 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -181.036 Base-Backbone interact. energy: -0.595 local terms energy: -157.306845 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -45.662 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: 46 Temperature: 1.050000 Total energy: -511.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950167 (E_RNA) where: Base-Base interactions energy: -355.015 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.018 local terms energy: -156.916828 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -480.556564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.556564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.556564 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.835 local terms energy: -148.925395 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.396 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: 46 Temperature: 1.150000 Total energy: -385.368667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368667 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.145 local terms energy: -122.104475 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -388.550793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.550793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.550793 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -111.782 Base-Backbone interact. energy: 1.542 local terms energy: -120.944165 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.188031 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.465 local terms energy: -117.490568 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -272.311188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.311188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.311188 (E_RNA) where: Base-Base interactions energy: -167.947 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.517 local terms energy: -103.847747 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -7.876 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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -278.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.109552 (E_RNA) where: Base-Base interactions energy: -183.654 where: short stacking energy: -96.649 Base-Backbone interact. energy: 0.399 local terms energy: -94.854685 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -12.816 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -618.605005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.605005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.605005 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -187.413 Base-Backbone interact. energy: -0.797 local terms energy: -173.673747 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -577.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168833 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.999 local terms energy: -168.896058 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -43.624 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -545.387400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387400 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.674 local terms energy: -153.647840 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -42.857 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: 47 Temperature: 1.050000 Total energy: -504.389753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389753 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.713 local terms energy: -145.813647 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -38.218 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -494.401860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401860 (E_RNA) where: Base-Base interactions energy: -349.203 where: short stacking energy: -143.483 Base-Backbone interact. energy: -1.211 local terms energy: -143.987673 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -395.563858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.563858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.563858 (E_RNA) where: Base-Base interactions energy: -277.739 where: short stacking energy: -108.108 Base-Backbone interact. energy: -1.291 local terms energy: -116.533133 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -384.428874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428874 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -121.262 Base-Backbone interact. energy: -1.793 local terms energy: -130.471728 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -323.194370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.194370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.194370 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.641 local terms energy: -126.842400 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -297.779213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.779213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779213 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.777 local terms energy: -124.011315 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -257.221152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.221152 (E_RNA) where: Base-Base interactions energy: -162.446 where: short stacking energy: -82.810 Base-Backbone interact. energy: -1.007 local terms energy: -93.767772 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -622.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515375 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -190.751 Base-Backbone interact. energy: -0.027 local terms energy: -179.448280 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -553.225574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225574 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -158.254 Base-Backbone interact. energy: 0.782 local terms energy: -158.617433 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -539.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241842 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -168.960 Base-Backbone interact. energy: 0.570 local terms energy: -152.785751 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -488.829434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829434 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -139.244 Base-Backbone interact. energy: -2.149 local terms energy: -143.959618 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -22.269 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -506.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270816 (E_RNA) where: Base-Base interactions energy: -367.109 where: short stacking energy: -140.889 Base-Backbone interact. energy: 0.853 local terms energy: -140.014500 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -425.573582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.573582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.573582 (E_RNA) where: Base-Base interactions energy: -286.205 where: short stacking energy: -129.749 Base-Backbone interact. energy: -1.172 local terms energy: -138.196985 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -372.542251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.542251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.542251 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.895 local terms energy: -138.057865 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -317.417970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.417970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.417970 (E_RNA) where: Base-Base interactions energy: -197.449 where: short stacking energy: -104.567 Base-Backbone interact. energy: 1.296 local terms energy: -121.265683 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -274.825511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.825511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.825511 (E_RNA) where: Base-Base interactions energy: -155.449 where: short stacking energy: -87.857 Base-Backbone interact. energy: 1.397 local terms energy: -120.773327 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -262.144622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144622 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -79.364 Base-Backbone interact. energy: 0.072 local terms energy: -105.869362 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -617.972058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.972058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.972058 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.611 local terms energy: -170.199817 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -551.622014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622014 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.304 local terms energy: -158.592226 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -38.052 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -559.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154279 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -159.234 Base-Backbone interact. energy: 2.780 local terms energy: -166.533026 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -517.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826805 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -152.670 Base-Backbone interact. energy: -1.401 local terms energy: -154.598249 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -481.858784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.858784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.858784 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.350 local terms energy: -152.494697 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.500 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: 49 Temperature: 1.150000 Total energy: -458.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761153 (E_RNA) where: Base-Base interactions energy: -309.322 where: short stacking energy: -138.835 Base-Backbone interact. energy: 0.571 local terms energy: -150.010170 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -404.408423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.408423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408423 (E_RNA) where: Base-Base interactions energy: -274.010 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.591 local terms energy: -129.807733 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -330.114273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114273 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.505 local terms energy: -121.855491 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -293.609495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.609495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609495 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.142 local terms energy: -108.554754 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -262.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.783139 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -75.518 Base-Backbone interact. energy: 0.183 local terms energy: -102.140402 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -617.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.830540 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.587 local terms energy: -178.194701 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -562.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744482 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.152 local terms energy: -167.190001 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.193 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -545.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057794 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -159.665 Base-Backbone interact. energy: -1.072 local terms energy: -146.430178 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -41.300 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -529.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735874 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.149 local terms energy: -163.353825 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -482.293681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293681 (E_RNA) where: Base-Base interactions energy: -344.615 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.852 local terms energy: -136.826762 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -36.134 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -421.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.401859 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -136.964 Base-Backbone interact. energy: -0.657 local terms energy: -132.904437 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -417.921726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.921726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921726 (E_RNA) where: Base-Base interactions energy: -281.560 where: short stacking energy: -124.344 Base-Backbone interact. energy: -2.824 local terms energy: -133.538057 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -333.420019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420019 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -106.859 Base-Backbone interact. energy: 0.036 local terms energy: -127.994202 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -282.721298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.721298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721298 (E_RNA) where: Base-Base interactions energy: -174.488 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.015 local terms energy: -108.217998 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -265.998771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.998771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.998771 (E_RNA) where: Base-Base interactions energy: -145.946 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.607 local terms energy: -119.445785 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -7.163 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -620.207497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.207497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.207497 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -191.819 Base-Backbone interact. energy: -0.150 local terms energy: -174.058729 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -54.808 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -566.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599613 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -182.396 Base-Backbone interact. energy: -0.178 local terms energy: -162.314337 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -542.784541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784541 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -160.070 Base-Backbone interact. energy: 2.030 local terms energy: -164.674676 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -488.262721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262721 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -134.731 Base-Backbone interact. energy: -1.848 local terms energy: -154.420246 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -503.770993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.770993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770993 (E_RNA) where: Base-Base interactions energy: -365.228 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.480 local terms energy: -138.063677 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.262 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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -471.087719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.087719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087719 (E_RNA) where: Base-Base interactions energy: -329.155 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.877 local terms energy: -141.054983 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -340.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.753457 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -91.316 Base-Backbone interact. energy: -0.749 local terms energy: -135.830969 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -347.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272566 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -108.016 Base-Backbone interact. energy: 0.167 local terms energy: -139.781838 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -317.878243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.878243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.878243 (E_RNA) where: Base-Base interactions energy: -190.301 where: short stacking energy: -101.963 Base-Backbone interact. energy: 0.102 local terms energy: -127.679956 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -264.466170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466170 (E_RNA) where: Base-Base interactions energy: -172.475 where: short stacking energy: -95.269 Base-Backbone interact. energy: -0.721 local terms energy: -91.269899 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -625.668202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.668202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.668202 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -187.141 Base-Backbone interact. energy: 0.712 local terms energy: -191.458947 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -561.963184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963184 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -166.797 Base-Backbone interact. energy: -1.025 local terms energy: -170.273042 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.448 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -536.929847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929847 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.102 local terms energy: -163.459036 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -503.824204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.824204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.824204 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -141.881 Base-Backbone interact. energy: -1.069 local terms energy: -154.427202 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -486.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734444 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.199 local terms energy: -142.751666 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.535 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -502.265576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265576 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -149.897 Base-Backbone interact. energy: 0.119 local terms energy: -148.986562 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -384.593228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.593228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.593228 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.558 local terms energy: -134.541143 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -360.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.747126 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.723 local terms energy: -123.445783 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -314.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.962204 (E_RNA) where: Base-Base interactions energy: -203.098 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.542 local terms energy: -111.321715 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -19.138 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -274.085246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.085246 (E_RNA) where: Base-Base interactions energy: -158.467 where: short stacking energy: -83.260 Base-Backbone interact. energy: 2.514 local terms energy: -118.131561 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -624.886455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.886455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886455 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -191.271 Base-Backbone interact. energy: -0.728 local terms energy: -182.647122 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -548.354947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354947 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -163.843 Base-Backbone interact. energy: -1.657 local terms energy: -170.238713 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -45.109 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -535.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.234194 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.520 local terms energy: -158.488507 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -495.079457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079457 (E_RNA) where: Base-Base interactions energy: -359.551 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.264 local terms energy: -135.792666 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -472.036878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036878 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -124.526 Base-Backbone interact. energy: -1.848 local terms energy: -141.123201 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.884440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.884440 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -140.896 Base-Backbone interact. energy: -1.244 local terms energy: -143.945506 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -397.314956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314956 (E_RNA) where: Base-Base interactions energy: -269.254 where: short stacking energy: -126.648 Base-Backbone interact. energy: 1.181 local terms energy: -129.241892 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -344.542054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542054 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -96.506 Base-Backbone interact. energy: 0.966 local terms energy: -134.756642 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -20.328 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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -306.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354879 (E_RNA) where: Base-Base interactions energy: -201.299 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.432 local terms energy: -104.623365 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -289.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.376499 (E_RNA) where: Base-Base interactions energy: -182.733 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.319 local terms energy: -106.325233 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -621.931619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.931619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.931619 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -194.961 Base-Backbone interact. energy: -1.383 local terms energy: -179.562093 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -534.440192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440192 (E_RNA) where: Base-Base interactions energy: -365.408 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.951 local terms energy: -168.081145 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -558.138558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138558 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.387 local terms energy: -172.473775 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -516.423325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.423325 (E_RNA) where: Base-Base interactions energy: -362.338 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.479 local terms energy: -153.606847 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -480.364243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.364243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.364243 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.462 local terms energy: -143.702724 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -464.377164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.377164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377164 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -140.084 Base-Backbone interact. energy: 0.619 local terms energy: -161.604654 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -431.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.935305 (E_RNA) where: Base-Base interactions energy: -293.950 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.784 local terms energy: -137.200566 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.128 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -338.575592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.575592 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.783 local terms energy: -112.037283 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.303 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -282.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.093281 (E_RNA) where: Base-Base interactions energy: -170.031 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.288 local terms energy: -111.773945 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -293.557322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.557322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.557322 (E_RNA) where: Base-Base interactions energy: -178.999 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.451 local terms energy: -114.106456 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -626.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.610315 (E_RNA) where: Base-Base interactions energy: -448.027 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.028 local terms energy: -178.555130 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -52.987 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -559.303815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.303815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303815 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.233 local terms energy: -163.253141 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -41.019 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -536.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251596 (E_RNA) where: Base-Base interactions energy: -360.622 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.076 local terms energy: -175.553739 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -516.401208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.401208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.401208 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.871 local terms energy: -148.455019 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -480.149265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149265 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -136.709 Base-Backbone interact. energy: 3.136 local terms energy: -146.598584 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -400.410397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.410397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410397 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.221 local terms energy: -134.261707 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -448.108837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.108837 (E_RNA) where: Base-Base interactions energy: -306.261 where: short stacking energy: -142.120 Base-Backbone interact. energy: -1.164 local terms energy: -140.683822 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -43.084 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -291.130761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.130761 (E_RNA) where: Base-Base interactions energy: -191.819 where: short stacking energy: -84.950 Base-Backbone interact. energy: -1.187 local terms energy: -98.125111 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -12.405 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -322.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.902188 (E_RNA) where: Base-Base interactions energy: -198.253 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.316 local terms energy: -124.332573 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.992 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -262.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841055 (E_RNA) where: Base-Base interactions energy: -160.505 where: short stacking energy: -84.926 Base-Backbone interact. energy: 4.524 local terms energy: -106.860163 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -6.594 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -616.484352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.484352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484352 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -191.178 Base-Backbone interact. energy: -0.172 local terms energy: -176.980615 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -556.045144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045144 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -174.162 Base-Backbone interact. energy: -1.003 local terms energy: -168.719524 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -525.357523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.357523 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -157.574 Base-Backbone interact. energy: 0.248 local terms energy: -156.678268 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -36.423 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -510.130457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130457 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.439 local terms energy: -156.257176 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -43.421 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -475.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.874933 (E_RNA) where: Base-Base interactions energy: -341.706 where: short stacking energy: -152.034 Base-Backbone interact. energy: 0.458 local terms energy: -134.626654 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -391.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863181 (E_RNA) where: Base-Base interactions energy: -273.538 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.877 local terms energy: -117.448039 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -18.494 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -423.271249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.271249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.271249 (E_RNA) where: Base-Base interactions energy: -273.772 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.788 local terms energy: -148.711309 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -301.285629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285629 (E_RNA) where: Base-Base interactions energy: -190.122 where: short stacking energy: -111.413 Base-Backbone interact. energy: -1.544 local terms energy: -109.619046 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -13.717 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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -294.527399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527399 (E_RNA) where: Base-Base interactions energy: -195.779 where: short stacking energy: -84.960 Base-Backbone interact. energy: 0.805 local terms energy: -99.552478 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -12.899 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -280.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.480219 (E_RNA) where: Base-Base interactions energy: -167.084 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.739 local terms energy: -112.657999 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -627.226549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.226549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.226549 (E_RNA) where: Base-Base interactions energy: -444.198 where: short stacking energy: -189.423 Base-Backbone interact. energy: 0.476 local terms energy: -183.503961 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -52.956 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: 57 Temperature: 0.950000 Total energy: -561.875309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875309 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.940 local terms energy: -179.610813 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -519.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.494105 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -159.033 Base-Backbone interact. energy: -1.310 local terms energy: -157.926439 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -531.852411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.852411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852411 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.143 local terms energy: -158.381340 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -42.487 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: 57 Temperature: 1.100000 Total energy: -469.159293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159293 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -138.184 Base-Backbone interact. energy: -1.606 local terms energy: -127.200969 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -426.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.034382 (E_RNA) where: Base-Base interactions energy: -279.614 where: short stacking energy: -133.726 Base-Backbone interact. energy: 1.144 local terms energy: -147.563507 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -373.409920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409920 (E_RNA) where: Base-Base interactions energy: -240.606 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.727 local terms energy: -132.076760 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -23.187 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -294.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.784440 (E_RNA) where: Base-Base interactions energy: -165.078 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.191 local terms energy: -129.515864 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -18.302 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -304.992650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.992650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992650 (E_RNA) where: Base-Base interactions energy: -170.387 where: short stacking energy: -85.687 Base-Backbone interact. energy: 0.408 local terms energy: -135.013605 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -303.033285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033285 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.761 local terms energy: -122.903874 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -621.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.752327 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.433 local terms energy: -188.228568 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -555.562084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562084 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -172.241 Base-Backbone interact. energy: 0.544 local terms energy: -173.296132 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -44.936 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -539.810014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810014 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.722 local terms energy: -166.566766 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.087 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -509.824388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824388 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.705 local terms energy: -154.273806 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -46.307 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -489.491425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491425 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -144.237 Base-Backbone interact. energy: -1.229 local terms energy: -139.476312 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -32.619 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -422.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260616 (E_RNA) where: Base-Base interactions energy: -282.024 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.217 local terms energy: -140.019312 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -367.331886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.331886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331886 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -106.674 Base-Backbone interact. energy: -1.847 local terms energy: -125.781444 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -289.419072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.419072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.419072 (E_RNA) where: Base-Base interactions energy: -181.062 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.483 local terms energy: -107.873816 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -283.098869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.098869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098869 (E_RNA) where: Base-Base interactions energy: -175.402 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.834 local terms energy: -106.862136 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -9.087 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -275.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.364574 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -81.013 Base-Backbone interact. energy: -1.347 local terms energy: -108.905588 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -621.079678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.079678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.079678 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -189.017 Base-Backbone interact. energy: -0.007 local terms energy: -178.562815 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -537.667311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667311 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.447 local terms energy: -168.056521 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -545.638367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.638367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638367 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.004 local terms energy: -166.022960 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -500.979742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.979742 (E_RNA) where: Base-Base interactions energy: -342.795 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.367 local terms energy: -157.817710 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -38.809 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -487.931607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931607 (E_RNA) where: Base-Base interactions energy: -346.892 where: short stacking energy: -150.051 Base-Backbone interact. energy: 0.778 local terms energy: -141.817515 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -31.428 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -443.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.249758 (E_RNA) where: Base-Base interactions energy: -296.746 where: short stacking energy: -141.740 Base-Backbone interact. energy: 3.058 local terms energy: -149.562389 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -37.189 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -373.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.603686 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -103.950 Base-Backbone interact. energy: 1.443 local terms energy: -131.971035 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -364.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818828 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.991 local terms energy: -106.764348 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -16.327 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -266.305128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.305128 (E_RNA) where: Base-Base interactions energy: -154.051 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.452 local terms energy: -111.801460 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -15.760 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: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -232.131254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.131254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.131254 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.897 local terms energy: -108.935505 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.768 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -624.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.173317 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.701 local terms energy: -190.757404 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -537.961182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.961182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961182 (E_RNA) where: Base-Base interactions energy: -376.065 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.483 local terms energy: -161.412692 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.445 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -542.556718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556718 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.645 local terms energy: -158.903291 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -493.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252302 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.454 local terms energy: -163.851411 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -36.740 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: 60 Temperature: 1.100000 Total energy: -501.398503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398503 (E_RNA) where: Base-Base interactions energy: -355.366 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.801 local terms energy: -145.231110 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -432.627891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.627891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.627891 (E_RNA) where: Base-Base interactions energy: -281.533 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.740 local terms energy: -150.354350 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -31.225 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -374.767174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767174 (E_RNA) where: Base-Base interactions energy: -257.995 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.019 local terms energy: -116.752790 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -380.243646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.243646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243646 (E_RNA) where: Base-Base interactions energy: -256.609 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.763 local terms energy: -122.871615 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -253.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.714410 (E_RNA) where: Base-Base interactions energy: -140.198 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.385 local terms energy: -113.131398 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -271.841713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.841713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.841713 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.388 local terms energy: -114.313930 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -14.481 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -622.451823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.451823 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.001 local terms energy: -187.843169 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -55.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -552.047027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047027 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -160.132 Base-Backbone interact. energy: 2.008 local terms energy: -164.820634 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -20.145 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -525.862107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862107 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.544 local terms energy: -143.663845 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -39.690 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -515.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626720 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -156.529 Base-Backbone interact. energy: -1.024 local terms energy: -150.718234 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -489.771360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771360 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.773 local terms energy: -155.429628 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -418.621693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.621693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.621693 (E_RNA) where: Base-Base interactions energy: -274.757 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.592 local terms energy: -143.272874 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -411.796690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.796690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.796690 (E_RNA) where: Base-Base interactions energy: -277.744 where: short stacking energy: -122.790 Base-Backbone interact. energy: -2.191 local terms energy: -131.861970 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -379.569356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.569356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.569356 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.933 local terms energy: -137.968575 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -255.404890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.404890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.404890 (E_RNA) where: Base-Base interactions energy: -139.171 where: short stacking energy: -74.051 Base-Backbone interact. energy: 0.402 local terms energy: -116.636409 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -259.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.324090 (E_RNA) where: Base-Base interactions energy: -158.228 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.904 local terms energy: -100.191825 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -16.633 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055355 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -186.676 Base-Backbone interact. energy: -0.517 local terms energy: -181.902117 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -53.023 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -562.571289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571289 (E_RNA) where: Base-Base interactions energy: -385.098 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.080 local terms energy: -177.394114 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -516.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602141 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.242 local terms energy: -144.087818 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -511.529553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.529553 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -147.342 Base-Backbone interact. energy: 1.309 local terms energy: -158.642836 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -483.332284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332284 (E_RNA) where: Base-Base interactions energy: -323.042 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.165 local terms energy: -160.454891 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -431.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.277370 (E_RNA) where: Base-Base interactions energy: -292.863 where: short stacking energy: -133.468 Base-Backbone interact. energy: -1.458 local terms energy: -136.956655 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -420.551466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.551466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.551466 (E_RNA) where: Base-Base interactions energy: -279.961 where: short stacking energy: -125.798 Base-Backbone interact. energy: -2.161 local terms energy: -138.429323 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -390.648982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.648982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.648982 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.110 local terms energy: -133.983766 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -25.240 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -285.510271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.510271 (E_RNA) where: Base-Base interactions energy: -177.523 where: short stacking energy: -94.562 Base-Backbone interact. energy: 3.152 local terms energy: -111.139500 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -226.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779649 (E_RNA) where: Base-Base interactions energy: -127.338 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.324 local terms energy: -99.117357 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -11.442 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: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -617.013091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.013091 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.541 local terms energy: -175.878482 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -560.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171376 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.334 local terms energy: -165.156240 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -48.797 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -526.149338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.149338 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -149.105 Base-Backbone interact. energy: -1.932 local terms energy: -155.375930 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -36.300 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -509.354084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354084 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -147.116 Base-Backbone interact. energy: -1.094 local terms energy: -156.236121 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.224 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: 63 Temperature: 1.100000 Total energy: -504.597312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.597312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.597312 (E_RNA) where: Base-Base interactions energy: -350.173 where: short stacking energy: -155.899 Base-Backbone interact. energy: -1.013 local terms energy: -153.412110 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -425.502610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.502610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.502610 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -123.477 Base-Backbone interact. energy: 0.498 local terms energy: -128.890959 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -411.781338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.781338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.781338 (E_RNA) where: Base-Base interactions energy: -277.210 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.204 local terms energy: -134.368082 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -306.529428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.529428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.529428 (E_RNA) where: Base-Base interactions energy: -182.903 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.286 local terms energy: -123.340436 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -23.121 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -386.756522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.756522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.756522 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -116.636 Base-Backbone interact. energy: 0.891 local terms energy: -135.264607 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -240.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.275349 (E_RNA) where: Base-Base interactions energy: -136.594 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.895 local terms energy: -102.786638 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -7.293 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: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -622.766227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.766227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.766227 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -190.304 Base-Backbone interact. energy: -2.163 local terms energy: -175.746741 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -562.371900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371900 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.275 local terms energy: -165.554411 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -542.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148768 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -169.423 Base-Backbone interact. energy: 1.128 local terms energy: -155.689774 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.902 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -494.290715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290715 (E_RNA) where: Base-Base interactions energy: -335.921 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.658 local terms energy: -157.712418 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -31.509 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -480.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.934216 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.050 local terms energy: -150.288575 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -452.937612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.937612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937612 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.495 local terms energy: -139.815581 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.688 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -406.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.437085 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -133.724 Base-Backbone interact. energy: 1.291 local terms energy: -136.045525 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -317.907286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.907286 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.337 local terms energy: -133.866142 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -23.798 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -373.090632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090632 (E_RNA) where: Base-Base interactions energy: -255.753 where: short stacking energy: -117.937 Base-Backbone interact. energy: 0.548 local terms energy: -117.884819 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -218.651203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.651203 (E_RNA) where: Base-Base interactions energy: -113.879 where: short stacking energy: -68.020 Base-Backbone interact. energy: 0.846 local terms energy: -105.618482 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -624.836780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.836780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.836780 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -182.150 Base-Backbone interact. energy: -0.024 local terms energy: -181.625004 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -558.575235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575235 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.301 local terms energy: -163.615280 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -557.154219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154219 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -155.219 Base-Backbone interact. energy: -1.591 local terms energy: -163.779881 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -38.570 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -518.617810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.617810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617810 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.287 local terms energy: -163.311033 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -487.790489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.790489 (E_RNA) where: Base-Base interactions energy: -329.539 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.366 local terms energy: -157.885835 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -34.725 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -415.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316603 (E_RNA) where: Base-Base interactions energy: -276.909 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.923 local terms energy: -137.484572 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -447.139931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.139931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.139931 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -127.481 Base-Backbone interact. energy: 2.069 local terms energy: -154.586165 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -32.032 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -383.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.608391 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -116.786 Base-Backbone interact. energy: 1.291 local terms energy: -137.966292 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -283.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.481580 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.343 local terms energy: -130.372655 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.665 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -221.546323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.546323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.546323 (E_RNA) where: Base-Base interactions energy: -130.584 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.744 local terms energy: -90.218130 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -5.389 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -625.059737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.059737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.059737 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -190.087 Base-Backbone interact. energy: -0.006 local terms energy: -191.254204 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -565.153299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.153299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.153299 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -171.137 Base-Backbone interact. energy: -1.899 local terms energy: -160.021055 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -560.348176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.348176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348176 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -158.699 Base-Backbone interact. energy: 0.253 local terms energy: -158.270432 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -504.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305272 (E_RNA) where: Base-Base interactions energy: -356.558 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.902 local terms energy: -146.845691 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -494.949284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.949284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.949284 (E_RNA) where: Base-Base interactions energy: -342.037 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.432 local terms energy: -152.480796 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.511 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -415.396660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.396660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.396660 (E_RNA) where: Base-Base interactions energy: -282.874 where: short stacking energy: -127.284 Base-Backbone interact. energy: -0.166 local terms energy: -132.357408 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -31.932 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -434.788963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.788963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.788963 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.634 local terms energy: -122.796800 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -369.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068863 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.392 local terms energy: -132.186932 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -280.421630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.421630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.421630 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -93.811 Base-Backbone interact. energy: -1.213 local terms energy: -114.737018 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.284 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -241.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328724 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.431 local terms energy: -113.512525 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -631.003361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.003361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.003361 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -199.921 Base-Backbone interact. energy: -0.299 local terms energy: -185.905201 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -58.473 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -567.488024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488024 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.602 local terms energy: -167.939576 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -567.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873660 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.164 local terms energy: -170.968965 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -25.003 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -515.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576063 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.606 local terms energy: -137.703603 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -495.019157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.019157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019157 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -153.968 Base-Backbone interact. energy: 1.156 local terms energy: -152.120901 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -442.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487284 (E_RNA) where: Base-Base interactions energy: -293.678 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.204 local terms energy: -148.604847 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -27.342 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -416.356248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.356248 (E_RNA) where: Base-Base interactions energy: -277.469 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.522 local terms energy: -138.365609 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -33.337 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -310.981608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.981608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.981608 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -83.135 Base-Backbone interact. energy: 0.890 local terms energy: -128.223324 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -17.944 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -365.984380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.984380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.984380 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.746 local terms energy: -107.123548 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -182.493297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.493297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.493297 (E_RNA) where: Base-Base interactions energy: -92.510 where: short stacking energy: -52.842 Base-Backbone interact. energy: -1.141 local terms energy: -88.842507 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -621.083781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.083781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.083781 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -194.077 Base-Backbone interact. energy: -0.212 local terms energy: -188.586121 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -583.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177910 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -159.108 Base-Backbone interact. energy: 1.623 local terms energy: -180.882054 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -43.074 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.547490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547490 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -152.216 Base-Backbone interact. energy: 1.726 local terms energy: -175.316606 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.858 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -511.183562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.183562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.183562 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -148.632 Base-Backbone interact. energy: 0.753 local terms energy: -153.532026 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -494.834536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834536 (E_RNA) where: Base-Base interactions energy: -345.583 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.612 local terms energy: -148.639181 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -452.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.975474 (E_RNA) where: Base-Base interactions energy: -320.392 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.659 local terms energy: -131.923986 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -29.764 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -407.237438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.237438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.237438 (E_RNA) where: Base-Base interactions energy: -288.319 where: short stacking energy: -116.056 Base-Backbone interact. energy: -1.432 local terms energy: -117.486895 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -357.128327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.128327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.128327 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -112.513 Base-Backbone interact. energy: 1.578 local terms energy: -133.390538 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -28.584 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -377.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.033881 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -114.558 Base-Backbone interact. energy: 1.769 local terms energy: -127.600728 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -156.867232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.867232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.867232 (E_RNA) where: Base-Base interactions energy: -56.651 where: short stacking energy: -51.186 Base-Backbone interact. energy: -0.991 local terms energy: -99.225327 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -631.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089450 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -199.100 Base-Backbone interact. energy: -0.015 local terms energy: -197.158448 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -57.139 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -570.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540408 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -173.024 Base-Backbone interact. energy: -1.484 local terms energy: -166.539949 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -556.304519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.304519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304519 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -165.831 Base-Backbone interact. energy: 1.051 local terms energy: -165.767513 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -507.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373441 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -146.172 Base-Backbone interact. energy: -2.585 local terms energy: -142.965094 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -492.086140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.086140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.086140 (E_RNA) where: Base-Base interactions energy: -348.581 where: short stacking energy: -153.135 Base-Backbone interact. energy: 0.040 local terms energy: -143.545844 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -14.501 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -459.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184248 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -135.451 Base-Backbone interact. energy: 1.268 local terms energy: -144.495495 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -397.738322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.738322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.738322 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.299 local terms energy: -132.468987 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -25.770 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -363.551327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.551327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551327 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -119.133 Base-Backbone interact. energy: 0.655 local terms energy: -128.313510 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -305.314777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.314777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.314777 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.414 local terms energy: -106.483498 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -10.613 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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -233.074896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.074896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.074896 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -60.382 Base-Backbone interact. energy: -1.036 local terms energy: -95.681119 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -9.857 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -621.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.822857 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.123 local terms energy: -184.341498 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -570.445112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.445112 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -172.004 Base-Backbone interact. energy: -1.134 local terms energy: -169.916831 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -46.741 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -520.784814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.784814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784814 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -153.522 Base-Backbone interact. energy: 2.736 local terms energy: -149.618259 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -34.519 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -544.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079597 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -161.305 Base-Backbone interact. energy: 0.477 local terms energy: -156.705932 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.919 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -483.324095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.324095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.324095 (E_RNA) where: Base-Base interactions energy: -333.936 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.780 local terms energy: -148.607611 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -36.648 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -473.627630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.627630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.627630 (E_RNA) where: Base-Base interactions energy: -327.261 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.485 local terms energy: -145.882104 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.893 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -392.865942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.865942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.865942 (E_RNA) where: Base-Base interactions energy: -257.040 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.165 local terms energy: -135.661539 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -394.357980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.357980 (E_RNA) where: Base-Base interactions energy: -275.019 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.054 local terms energy: -119.285125 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -31.630 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -286.071434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.071434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.071434 (E_RNA) where: Base-Base interactions energy: -166.518 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.070 local terms energy: -119.483421 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -220.687178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.687178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.687178 (E_RNA) where: Base-Base interactions energy: -122.759 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.963 local terms energy: -96.965163 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -622.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.652320 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -190.548 Base-Backbone interact. energy: -2.172 local terms energy: -179.658062 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -55.716 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -563.344179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344179 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.327 local terms energy: -167.473195 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -513.722085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.722085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722085 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -150.415 Base-Backbone interact. energy: 1.042 local terms energy: -136.198606 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -545.998014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998014 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -162.188 Base-Backbone interact. energy: 0.648 local terms energy: -157.025584 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -476.720166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.720166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.720166 (E_RNA) where: Base-Base interactions energy: -331.091 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.519 local terms energy: -145.109887 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -388.979441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.979441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.979441 (E_RNA) where: Base-Base interactions energy: -253.744 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.480 local terms energy: -134.756041 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -15.534 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -412.584957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.584957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.584957 (E_RNA) where: Base-Base interactions energy: -277.753 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.789 local terms energy: -134.043040 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -387.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000977 (E_RNA) where: Base-Base interactions energy: -260.019 where: short stacking energy: -119.379 Base-Backbone interact. energy: -2.070 local terms energy: -124.911753 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -31.019 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -277.177773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.177773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177773 (E_RNA) where: Base-Base interactions energy: -157.182 where: short stacking energy: -74.448 Base-Backbone interact. energy: 0.125 local terms energy: -120.120835 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -235.845109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.845109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845109 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.129 local terms energy: -106.890282 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -3.612 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -616.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.167657 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -184.660 Base-Backbone interact. energy: -1.890 local terms energy: -185.823629 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -553.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096646 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.274 local terms energy: -165.082408 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -533.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702657 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.483 local terms energy: -161.171025 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -514.050983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.050983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050983 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -142.077 Base-Backbone interact. energy: 0.388 local terms energy: -156.895872 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -466.424353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424353 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.207 local terms energy: -150.835279 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -421.159282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.159282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.159282 (E_RNA) where: Base-Base interactions energy: -284.162 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.408 local terms energy: -136.588888 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -27.740 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -422.051830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.051830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.051830 (E_RNA) where: Base-Base interactions energy: -302.256 where: short stacking energy: -129.663 Base-Backbone interact. energy: -1.112 local terms energy: -118.684425 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -27.184 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -392.279507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.279507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.279507 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.526 local terms energy: -132.737136 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -24.067 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -274.549388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.549388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.549388 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -74.726 Base-Backbone interact. energy: 0.302 local terms energy: -116.690755 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -236.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.232841 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -80.299 Base-Backbone interact. energy: 0.713 local terms energy: -79.483478 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -3.585 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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -625.877485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.877485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.877485 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -200.006 Base-Backbone interact. energy: -0.005 local terms energy: -186.002507 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -554.022687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.022687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022687 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -163.090 Base-Backbone interact. energy: -1.161 local terms energy: -165.576698 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -43.106 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -544.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135240 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -158.133 Base-Backbone interact. energy: 0.797 local terms energy: -157.827112 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -38.133 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: 73 Temperature: 1.050000 Total energy: -496.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287625 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.552 local terms energy: -141.663830 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -477.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.853109 (E_RNA) where: Base-Base interactions energy: -330.690 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.236 local terms energy: -146.927093 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -31.749 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -434.219196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.219196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219196 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -129.278 Base-Backbone interact. energy: -1.442 local terms energy: -134.173005 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.885 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -402.425054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.425054 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.358 local terms energy: -135.733123 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -332.794591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.794591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.794591 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -107.824 Base-Backbone interact. energy: 2.988 local terms energy: -127.204458 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -370.902308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.902308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.902308 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.703 local terms energy: -130.841847 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -229.460057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.460057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.460057 (E_RNA) where: Base-Base interactions energy: -119.553 where: short stacking energy: -77.044 Base-Backbone interact. energy: 2.147 local terms energy: -112.053640 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -626.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.795551 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.891 local terms energy: -182.354445 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -550.401613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401613 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -164.779 Base-Backbone interact. energy: -1.440 local terms energy: -160.123197 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -518.267687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267687 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -155.059 Base-Backbone interact. energy: 1.119 local terms energy: -162.548524 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -39.071 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -505.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082232 (E_RNA) where: Base-Base interactions energy: -355.822 where: short stacking energy: -146.675 Base-Backbone interact. energy: 0.157 local terms energy: -149.417863 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.437 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -524.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703571 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -156.559 Base-Backbone interact. energy: 1.072 local terms energy: -164.495802 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -43.674 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -460.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.470361 (E_RNA) where: Base-Base interactions energy: -322.951 where: short stacking energy: -134.897 Base-Backbone interact. energy: -1.262 local terms energy: -136.257121 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -31.491 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -410.087155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.087155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.087155 (E_RNA) where: Base-Base interactions energy: -282.459 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.188 local terms energy: -127.440953 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -315.658312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.658312 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.489 local terms energy: -110.275070 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -15.892 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -356.893518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.893518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893518 (E_RNA) where: Base-Base interactions energy: -235.675 where: short stacking energy: -103.700 Base-Backbone interact. energy: -1.123 local terms energy: -120.095335 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -217.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666181 (E_RNA) where: Base-Base interactions energy: -110.010 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.319 local terms energy: -107.337624 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -13.387 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -628.919391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.919391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.919391 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -184.880 Base-Backbone interact. energy: -0.708 local terms energy: -197.228225 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -527.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961095 (E_RNA) where: Base-Base interactions energy: -366.839 where: short stacking energy: -164.111 Base-Backbone interact. energy: 0.827 local terms energy: -161.949337 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -40.287 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: 75 Temperature: 1.000000 Total energy: -534.505624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505624 (E_RNA) where: Base-Base interactions energy: -374.758 where: short stacking energy: -164.106 Base-Backbone interact. energy: 1.151 local terms energy: -160.899013 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -531.951715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951715 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.842 local terms energy: -152.231915 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -512.048425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048425 (E_RNA) where: Base-Base interactions energy: -368.954 where: short stacking energy: -151.113 Base-Backbone interact. energy: -1.403 local terms energy: -141.691985 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -36.832 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -480.792087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792087 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -135.479 Base-Backbone interact. energy: -1.320 local terms energy: -145.754785 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -24.954 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -419.752439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752439 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.079 local terms energy: -140.435361 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -383.348920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348920 (E_RNA) where: Base-Base interactions energy: -238.977 where: short stacking energy: -103.875 Base-Backbone interact. energy: -1.220 local terms energy: -143.151997 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -296.996463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996463 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -94.710 Base-Backbone interact. energy: -0.198 local terms energy: -113.854580 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.167161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.167161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.167161 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.869 local terms energy: -101.138699 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -17.915 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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -630.524851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.524851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.524851 (E_RNA) where: Base-Base interactions energy: -450.142 where: short stacking energy: -193.004 Base-Backbone interact. energy: -0.383 local terms energy: -180.000336 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -24.698 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -538.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801799 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -155.221 Base-Backbone interact. energy: -1.474 local terms energy: -166.463814 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -533.512189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512189 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -164.037 Base-Backbone interact. energy: -1.301 local terms energy: -164.523556 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -530.928949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928949 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.123 local terms energy: -157.209045 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -505.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.435482 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.455 local terms energy: -141.760491 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -500.189035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.189035 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -140.401 Base-Backbone interact. energy: 0.864 local terms energy: -149.363955 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -417.154937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.154937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.154937 (E_RNA) where: Base-Base interactions energy: -277.429 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.310 local terms energy: -139.415550 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -372.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835587 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -112.109 Base-Backbone interact. energy: 0.107 local terms energy: -129.152730 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -19.924 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -311.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.488403 (E_RNA) where: Base-Base interactions energy: -190.331 where: short stacking energy: -100.065 Base-Backbone interact. energy: 0.686 local terms energy: -121.843349 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -22.422 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -227.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.587250 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.346 local terms energy: -97.838952 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -626.258953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.258953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.258953 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -186.444 Base-Backbone interact. energy: 0.220 local terms energy: -194.360345 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -59.522 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -544.745524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745524 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -177.858 Base-Backbone interact. energy: -1.043 local terms energy: -159.964979 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.133 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -531.713146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.713146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713146 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.690 local terms energy: -147.281885 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -508.794330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794330 (E_RNA) where: Base-Base interactions energy: -349.740 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.604 local terms energy: -158.451091 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -506.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882197 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -151.966 Base-Backbone interact. energy: 0.651 local terms energy: -137.346396 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -33.222 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -477.741275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741275 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -139.337 Base-Backbone interact. energy: -1.241 local terms energy: -147.587034 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -32.369 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -406.441842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.441842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.441842 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.552 local terms energy: -145.907832 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -35.104 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -382.450637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.450637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.450637 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -123.092 Base-Backbone interact. energy: 0.879 local terms energy: -125.715655 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -29.910 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -275.309582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.309582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.309582 (E_RNA) where: Base-Base interactions energy: -167.574 where: short stacking energy: -77.247 Base-Backbone interact. energy: 1.552 local terms energy: -109.288264 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -9.454 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -242.794916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.794916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.794916 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -80.550 Base-Backbone interact. energy: -0.462 local terms energy: -93.213467 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -629.743884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.743884 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -185.122 Base-Backbone interact. energy: -0.481 local terms energy: -190.634175 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -54.511 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -554.359904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359904 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -172.695 Base-Backbone interact. energy: 0.868 local terms energy: -172.443911 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -521.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.289990 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.051 local terms energy: -148.011251 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.190 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -510.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414044 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -163.835 Base-Backbone interact. energy: 0.236 local terms energy: -147.945102 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -43.334 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.095214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.095214 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.599 local terms energy: -150.133911 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -37.626 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -474.344988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344988 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.778 local terms energy: -142.422350 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -443.407544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.407544 (E_RNA) where: Base-Base interactions energy: -305.369 where: short stacking energy: -125.663 Base-Backbone interact. energy: -1.032 local terms energy: -137.006108 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -368.665616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.665616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.665616 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.328 local terms energy: -126.658175 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -275.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.190371 (E_RNA) where: Base-Base interactions energy: -153.622 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.145 local terms energy: -121.423654 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -193.162059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.162059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.162059 (E_RNA) where: Base-Base interactions energy: -97.893 where: short stacking energy: -49.229 Base-Backbone interact. energy: 2.366 local terms energy: -97.634314 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -636.361730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361730 (E_RNA) where: Base-Base interactions energy: -450.334 where: short stacking energy: -201.219 Base-Backbone interact. energy: -1.391 local terms energy: -184.636237 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -555.868231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868231 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.398 local terms energy: -178.983492 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -526.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776335 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -152.369 Base-Backbone interact. energy: 0.666 local terms energy: -152.449419 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.228508 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -159.426 Base-Backbone interact. energy: -1.113 local terms energy: -143.515678 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -516.900807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.900807 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.522 local terms energy: -165.230605 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -485.196961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.196961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196961 (E_RNA) where: Base-Base interactions energy: -338.066 where: short stacking energy: -134.247 Base-Backbone interact. energy: -1.422 local terms energy: -145.709544 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -29.815 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -400.648007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.648007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.648007 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.452 local terms energy: -145.009955 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -354.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.509731 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -91.820 Base-Backbone interact. energy: -1.394 local terms energy: -127.488447 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -18.789 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -291.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.489422 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.558 local terms energy: -110.431473 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -197.757757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.757757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.757757 (E_RNA) where: Base-Base interactions energy: -102.837 where: short stacking energy: -71.584 Base-Backbone interact. energy: 0.970 local terms energy: -95.891162 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -626.643869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.643869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.643869 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -185.966 Base-Backbone interact. energy: -0.057 local terms energy: -185.225111 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -25.069 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -556.397540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397540 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.240 local terms energy: -159.994838 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.762 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: 80 Temperature: 1.000000 Total energy: -547.946220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946220 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.989 local terms energy: -144.755913 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -32.285 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -539.321092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.321092 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.081 local terms energy: -159.552497 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -37.549 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: 80 Temperature: 1.100000 Total energy: -511.895136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895136 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -143.756 Base-Backbone interact. energy: -1.182 local terms energy: -139.483538 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -15.480 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -514.209782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209782 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -151.281 Base-Backbone interact. energy: 0.350 local terms energy: -156.352614 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -428.805750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.805750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.805750 (E_RNA) where: Base-Base interactions energy: -282.629 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.508 local terms energy: -145.669259 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -375.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530673 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.365 local terms energy: -139.551710 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -286.061470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.061470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.061470 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.817 local terms energy: -120.731769 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -15.906 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -173.517859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.517859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.517859 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -53.273 Base-Backbone interact. energy: 0.041 local terms energy: -98.163333 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -9.880 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -628.014361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.014361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.014361 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -187.090 Base-Backbone interact. energy: -0.024 local terms energy: -185.984172 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -556.418229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418229 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.639 local terms energy: -174.295375 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -537.946554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946554 (E_RNA) where: Base-Base interactions energy: -377.534 where: short stacking energy: -140.210 Base-Backbone interact. energy: -1.595 local terms energy: -158.817479 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -33.952 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -541.074988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074988 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -149.226 Base-Backbone interact. energy: -2.078 local terms energy: -149.684988 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.359 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -522.437264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.437264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.437264 (E_RNA) where: Base-Base interactions energy: -371.539 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.407 local terms energy: -150.491865 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -514.913795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.913795 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.210 local terms energy: -141.992068 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -429.560056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.560056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.560056 (E_RNA) where: Base-Base interactions energy: -283.740 where: short stacking energy: -125.755 Base-Backbone interact. energy: -1.460 local terms energy: -144.360831 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.125 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -374.531779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.531779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.531779 (E_RNA) where: Base-Base interactions energy: -237.248 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.765 local terms energy: -136.518477 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -282.678528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.678528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.678528 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.639 local terms energy: -110.668928 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -13.446 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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -166.924798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.924798 (E_RNA) where: Base-Base interactions energy: -60.415 where: short stacking energy: -43.335 Base-Backbone interact. energy: -0.422 local terms energy: -106.087851 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -1.904 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -629.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022095 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -191.472 Base-Backbone interact. energy: 0.194 local terms energy: -183.304995 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -554.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454956 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.186 local terms energy: -181.185218 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -514.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476925 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -132.520 Base-Backbone interact. energy: -2.437 local terms energy: -141.090880 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -529.518246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518246 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.624 local terms energy: -152.470183 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -514.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061502 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -147.084 Base-Backbone interact. energy: -2.554 local terms energy: -156.020133 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -512.607587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607587 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -152.157 Base-Backbone interact. energy: 0.934 local terms energy: -154.013142 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -376.277867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277867 (E_RNA) where: Base-Base interactions energy: -258.739 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.307 local terms energy: -117.231190 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -368.822861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.822861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822861 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.364 local terms energy: -129.420464 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -282.145368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145368 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -74.714 Base-Backbone interact. energy: -2.356 local terms energy: -100.287710 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -12.068 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -162.636597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.636597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.636597 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.586 local terms energy: -88.062024 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: 5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -629.676604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.676604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.676604 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.372 local terms energy: -173.234228 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -534.147203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147203 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -140.480 Base-Backbone interact. energy: -1.484 local terms energy: -152.192682 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.220 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -558.861330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861330 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -175.466 Base-Backbone interact. energy: 0.684 local terms energy: -166.929183 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -534.456084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.456084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456084 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.576 local terms energy: -148.913105 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -529.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506018 (E_RNA) where: Base-Base interactions energy: -369.935 where: short stacking energy: -162.571 Base-Backbone interact. energy: -1.161 local terms energy: -158.409578 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -501.513324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.513324 (E_RNA) where: Base-Base interactions energy: -351.149 where: short stacking energy: -146.384 Base-Backbone interact. energy: 0.504 local terms energy: -150.867954 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -19.265 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -396.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191978 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -108.900 Base-Backbone interact. energy: -2.498 local terms energy: -144.006161 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -369.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.961967 (E_RNA) where: Base-Base interactions energy: -233.495 where: short stacking energy: -116.381 Base-Backbone interact. energy: -1.747 local terms energy: -134.719836 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.505 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -280.143399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.143399 (E_RNA) where: Base-Base interactions energy: -163.351 where: short stacking energy: -89.469 Base-Backbone interact. energy: -0.656 local terms energy: -116.136877 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -13.842 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -178.942968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.942968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.942968 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.168 local terms energy: -104.896019 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -625.726890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.726890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.726890 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -193.059 Base-Backbone interact. energy: -0.223 local terms energy: -183.043290 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -56.628 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: 84 Temperature: 0.950000 Total energy: -545.402670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.402670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402670 (E_RNA) where: Base-Base interactions energy: -385.147 where: short stacking energy: -144.798 Base-Backbone interact. energy: -1.831 local terms energy: -158.424806 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -551.782995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782995 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.027 local terms energy: -163.869673 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -41.322 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -541.043892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.043892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043892 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -150.004 Base-Backbone interact. energy: 0.171 local terms energy: -157.868197 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.115 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: 84 Temperature: 1.100000 Total energy: -503.212179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212179 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.261 local terms energy: -152.948006 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -499.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598234 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.677 local terms energy: -153.076584 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -387.455913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.455913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455913 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.614 local terms energy: -126.530872 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -370.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.881347 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -106.273 Base-Backbone interact. energy: -1.105 local terms energy: -137.259106 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -174.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.786740 (E_RNA) where: Base-Base interactions energy: -74.682 where: short stacking energy: -65.553 Base-Backbone interact. energy: 0.590 local terms energy: -100.695350 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -265.027320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.027320 (E_RNA) where: Base-Base interactions energy: -155.359 where: short stacking energy: -85.330 Base-Backbone interact. energy: -0.477 local terms energy: -109.191373 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -629.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.889488 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -189.324 Base-Backbone interact. energy: -0.475 local terms energy: -182.307190 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -58.834 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: 85 Temperature: 0.950000 Total energy: -548.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725593 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.755 local terms energy: -163.151647 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -542.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.768458 (E_RNA) where: Base-Base interactions energy: -391.706 where: short stacking energy: -157.572 Base-Backbone interact. energy: -1.055 local terms energy: -150.007369 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.474816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474816 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.739 local terms energy: -146.067408 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -536.810875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.810875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810875 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.316 local terms energy: -160.210564 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -492.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.701951 (E_RNA) where: Base-Base interactions energy: -343.735 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.858 local terms energy: -148.109200 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -422.996197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.996197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.996197 (E_RNA) where: Base-Base interactions energy: -284.643 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.505 local terms energy: -137.848411 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -30.410 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -360.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323040 (E_RNA) where: Base-Base interactions energy: -252.829 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.660 local terms energy: -106.834073 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -237.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132325 (E_RNA) where: Base-Base interactions energy: -140.656 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.154 local terms energy: -96.321892 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 0.375 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -261.578661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.578661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.578661 (E_RNA) where: Base-Base interactions energy: -154.212 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.526 local terms energy: -106.840809 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -624.039551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.039551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.039551 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -185.549 Base-Backbone interact. energy: -0.373 local terms energy: -188.947937 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -539.248009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248009 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.497 local terms energy: -156.474888 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -564.313677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313677 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -165.380 Base-Backbone interact. energy: 0.227 local terms energy: -165.232509 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -530.049714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049714 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -143.151 Base-Backbone interact. energy: 1.472 local terms energy: -156.556809 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -30.802 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -503.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.550856 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -143.875 Base-Backbone interact. energy: -1.306 local terms energy: -140.514579 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -484.290187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.290187 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -140.803 Base-Backbone interact. energy: 1.002 local terms energy: -154.046201 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -36.036 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -409.926775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.926775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.926775 (E_RNA) where: Base-Base interactions energy: -279.041 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.356 local terms energy: -130.529025 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -390.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429173 (E_RNA) where: Base-Base interactions energy: -263.345 where: short stacking energy: -125.886 Base-Backbone interact. energy: 0.127 local terms energy: -127.211738 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -27.120 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -288.743085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.743085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.743085 (E_RNA) where: Base-Base interactions energy: -168.455 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.947 local terms energy: -119.341010 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -242.468609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.468609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.468609 (E_RNA) where: Base-Base interactions energy: -161.843 where: short stacking energy: -58.123 Base-Backbone interact. energy: 0.026 local terms energy: -80.651844 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -627.959240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.959240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.959240 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.331 local terms energy: -178.789051 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -55.779 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -570.839030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839030 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -165.566 Base-Backbone interact. energy: 0.922 local terms energy: -171.366742 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -538.804773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804773 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.311 local terms energy: -167.662750 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.267 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -520.223308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223308 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.916 local terms energy: -149.398879 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -498.029982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029982 (E_RNA) where: Base-Base interactions energy: -340.598 where: short stacking energy: -139.003 Base-Backbone interact. energy: -1.286 local terms energy: -156.145937 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.262 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -469.342880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.342880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.342880 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.745 local terms energy: -136.597206 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -408.978460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.978460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.978460 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.739 local terms energy: -124.599736 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -380.026074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.026074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.026074 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.058 local terms energy: -118.006888 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -309.196371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196371 (E_RNA) where: Base-Base interactions energy: -192.412 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.730 local terms energy: -116.054429 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.905 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -338.939562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939562 (E_RNA) where: Base-Base interactions energy: -213.756 where: short stacking energy: -100.117 Base-Backbone interact. energy: 1.076 local terms energy: -126.259109 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -639.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705800 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -191.842 Base-Backbone interact. energy: -0.283 local terms energy: -189.984187 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -562.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490424 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.778 local terms energy: -166.630203 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -28.208 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -550.938340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.938340 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -165.320 Base-Backbone interact. energy: 0.412 local terms energy: -160.120581 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -43.788 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -522.740379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.740379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.740379 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -158.650 Base-Backbone interact. energy: -1.465 local terms energy: -136.499494 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -487.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789180 (E_RNA) where: Base-Base interactions energy: -349.939 where: short stacking energy: -153.935 Base-Backbone interact. energy: 1.875 local terms energy: -139.725310 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -481.369934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369934 (E_RNA) where: Base-Base interactions energy: -328.244 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.470 local terms energy: -152.656260 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -381.336677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.336677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336677 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.382 local terms energy: -131.603092 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -374.148331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.148331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148331 (E_RNA) where: Base-Base interactions energy: -248.769 where: short stacking energy: -111.676 Base-Backbone interact. energy: -1.166 local terms energy: -124.213732 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -336.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032538 (E_RNA) where: Base-Base interactions energy: -207.110 where: short stacking energy: -100.146 Base-Backbone interact. energy: -1.167 local terms energy: -127.755115 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.245 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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -266.655421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.655421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.655421 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.465 local terms energy: -108.795153 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -630.548866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.548866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.548866 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -188.094 Base-Backbone interact. energy: -0.836 local terms energy: -181.557204 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -565.022303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022303 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -173.591 Base-Backbone interact. energy: -1.036 local terms energy: -169.799874 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.862 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: 89 Temperature: 1.000000 Total energy: -545.062808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062808 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.656 local terms energy: -156.523253 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -503.532117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.532117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.532117 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -140.054 Base-Backbone interact. energy: -1.194 local terms energy: -150.645712 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.763 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -493.285016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.285016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285016 (E_RNA) where: Base-Base interactions energy: -337.792 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.765 local terms energy: -156.258204 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.637 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983980 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -137.224 Base-Backbone interact. energy: 1.314 local terms energy: -168.319579 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -381.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.023746 (E_RNA) where: Base-Base interactions energy: -252.210 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.747 local terms energy: -128.066945 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -17.402 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -406.696123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.696123 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.752 local terms energy: -145.576813 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -32.397 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -370.037948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.037948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037948 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.406 local terms energy: -126.760464 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -292.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225225 (E_RNA) where: Base-Base interactions energy: -171.848 where: short stacking energy: -70.934 Base-Backbone interact. energy: -1.310 local terms energy: -119.067207 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -628.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.221372 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -190.606 Base-Backbone interact. energy: -0.002 local terms energy: -184.982087 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -52.223 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: 90 Temperature: 0.950000 Total energy: -573.166017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166017 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.214 local terms energy: -171.915533 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -560.798602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798602 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.975 local terms energy: -172.214799 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -531.899165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899165 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.497 local terms energy: -156.215158 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.548 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -519.181918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.181918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181918 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.752 local terms energy: -152.148507 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -483.221769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.221769 (E_RNA) where: Base-Base interactions energy: -325.691 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.159 local terms energy: -157.371930 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -394.642646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.642646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642646 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -120.747 Base-Backbone interact. energy: 0.201 local terms energy: -130.246773 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -364.522525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522525 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.608 local terms energy: -108.400347 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -346.721741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.721741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721741 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -111.294 Base-Backbone interact. energy: 0.044 local terms energy: -118.419692 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -290.761383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.761383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.761383 (E_RNA) where: Base-Base interactions energy: -172.033 where: short stacking energy: -93.090 Base-Backbone interact. energy: 0.226 local terms energy: -118.954167 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -620.864996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.864996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.864996 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -187.205 Base-Backbone interact. energy: -1.151 local terms energy: -186.607740 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -55.168 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: 91 Temperature: 0.950000 Total energy: -576.424224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424224 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -173.235 Base-Backbone interact. energy: 0.122 local terms energy: -173.164295 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -557.044483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044483 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.247 local terms energy: -161.058235 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -527.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173028 (E_RNA) where: Base-Base interactions energy: -364.176 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.191 local terms energy: -162.805576 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -42.926 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -513.801218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801218 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.167 local terms energy: -137.239879 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.280 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -475.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.253609 (E_RNA) where: Base-Base interactions energy: -320.843 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.410 local terms energy: -154.000649 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -40.990 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: 91 Temperature: 1.200000 Total energy: -432.943257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.943257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.943257 (E_RNA) where: Base-Base interactions energy: -284.650 where: short stacking energy: -128.940 Base-Backbone interact. energy: -0.819 local terms energy: -147.474142 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -36.476 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: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -364.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015702 (E_RNA) where: Base-Base interactions energy: -232.504 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.250 local terms energy: -131.261993 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -386.017523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017523 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -104.796 Base-Backbone interact. energy: -1.676 local terms energy: -132.832337 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -254.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.431148 (E_RNA) where: Base-Base interactions energy: -161.225 where: short stacking energy: -77.999 Base-Backbone interact. energy: 0.866 local terms energy: -94.072275 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -624.038780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.038780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.038780 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.626 local terms energy: -188.498593 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -572.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038310 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -169.261 Base-Backbone interact. energy: 0.096 local terms energy: -165.465186 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -560.721890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721890 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -174.057 Base-Backbone interact. energy: -0.659 local terms energy: -161.010879 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -519.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546118 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.763 local terms energy: -145.142264 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -502.020675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.020675 (E_RNA) where: Base-Base interactions energy: -339.755 where: short stacking energy: -149.069 Base-Backbone interact. energy: 0.438 local terms energy: -162.703738 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -37.656 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -475.467653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467653 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.617 local terms energy: -143.690925 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.825 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: 92 Temperature: 1.200000 Total energy: -390.326070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.326070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.326070 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.314 local terms energy: -142.128601 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -30.069 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: 92 Temperature: 1.250000 Total energy: -403.949147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.949147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.949147 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.178 local terms energy: -139.045259 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -367.701597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.701597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.701597 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.319 local terms energy: -120.045304 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -261.549614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.549614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.549614 (E_RNA) where: Base-Base interactions energy: -156.798 where: short stacking energy: -84.698 Base-Backbone interact. energy: -0.907 local terms energy: -103.844320 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -620.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942336 (E_RNA) where: Base-Base interactions energy: -456.440 where: short stacking energy: -179.918 Base-Backbone interact. energy: -0.649 local terms energy: -163.853392 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -570.161669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161669 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.284 local terms energy: -166.120497 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.592 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: 93 Temperature: 1.000000 Total energy: -556.521619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521619 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -162.011 Base-Backbone interact. energy: 2.054 local terms energy: -156.115139 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -539.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091095 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.620 local terms energy: -162.984498 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -492.317959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.317959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.317959 (E_RNA) where: Base-Base interactions energy: -333.679 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.030 local terms energy: -158.608174 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -451.973192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.973192 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -126.401 Base-Backbone interact. energy: 0.053 local terms energy: -129.557043 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -27.057 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: 93 Temperature: 1.200000 Total energy: -377.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.888915 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.310 local terms energy: -131.617240 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -388.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.244636 (E_RNA) where: Base-Base interactions energy: -258.708 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.188 local terms energy: -129.348829 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -360.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.164353 (E_RNA) where: Base-Base interactions energy: -232.283 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.747 local terms energy: -127.134272 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -22.087 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -281.758020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.758020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.758020 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -97.689 Base-Backbone interact. energy: 0.344 local terms energy: -116.619703 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.819 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -630.444609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.444609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.444609 (E_RNA) where: Base-Base interactions energy: -449.595 where: short stacking energy: -181.349 Base-Backbone interact. energy: -0.893 local terms energy: -179.955896 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -579.429651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429651 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.551 local terms energy: -173.521563 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -570.450841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.450841 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.065 local terms energy: -163.748003 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -506.056130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.056130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.056130 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -149.449 Base-Backbone interact. energy: -1.385 local terms energy: -147.222709 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -481.676735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.676735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.676735 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.654 local terms energy: -156.086368 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -37.645 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -496.591843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591843 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.901 local terms energy: -143.712274 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -34.042 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -389.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987079 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -109.559 Base-Backbone interact. energy: 0.221 local terms energy: -135.803497 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -29.476 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -377.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437569 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.491 local terms energy: -122.731083 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -25.635 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -351.528924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.528924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.528924 (E_RNA) where: Base-Base interactions energy: -223.172 where: short stacking energy: -110.429 Base-Backbone interact. energy: 0.190 local terms energy: -128.547371 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -259.043836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.043836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.043836 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -82.399 Base-Backbone interact. energy: 1.856 local terms energy: -103.789908 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -621.460262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.460262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460262 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.325 local terms energy: -181.589729 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -574.296873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.296873 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.615 local terms energy: -176.598580 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -51.108 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: 95 Temperature: 1.000000 Total energy: -563.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748792 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -162.690 Base-Backbone interact. energy: -2.119 local terms energy: -156.267533 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -495.938363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.938363 (E_RNA) where: Base-Base interactions energy: -338.766 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.934 local terms energy: -156.238389 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -30.174 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -476.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377528 (E_RNA) where: Base-Base interactions energy: -333.585 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.085 local terms energy: -142.707539 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.786 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -494.265365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265365 (E_RNA) where: Base-Base interactions energy: -342.292 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.573 local terms energy: -151.400370 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -37.975 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -404.618496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.618496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.618496 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.089 local terms energy: -148.579294 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -27.489 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -403.774463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.774463 (E_RNA) where: Base-Base interactions energy: -273.903 where: short stacking energy: -123.471 Base-Backbone interact. energy: 0.133 local terms energy: -130.004490 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -360.542340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.542340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.542340 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.576 local terms energy: -121.404280 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -276.574224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.574224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.574224 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.413 local terms energy: -115.929831 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -622.994641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.994641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.994641 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -195.698 Base-Backbone interact. energy: -1.042 local terms energy: -184.268699 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -569.960012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960012 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.071 local terms energy: -170.857106 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -46.272 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063210 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -157.414 Base-Backbone interact. energy: -1.165 local terms energy: -160.481313 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -39.304 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -496.875835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875835 (E_RNA) where: Base-Base interactions energy: -350.364 where: short stacking energy: -144.789 Base-Backbone interact. energy: 1.609 local terms energy: -148.121745 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -29.856 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -486.651141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.651141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651141 (E_RNA) where: Base-Base interactions energy: -312.653 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.734 local terms energy: -173.263934 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -442.169394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169394 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.574 local terms energy: -129.617571 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.880 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -408.399497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.399497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.399497 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.285 local terms energy: -135.973646 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -405.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.139767 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -127.465 Base-Backbone interact. energy: 0.312 local terms energy: -136.777509 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -366.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.760329 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -107.306 Base-Backbone interact. energy: 0.714 local terms energy: -114.256061 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -23.401 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -251.600508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.600508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.600508 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.985 local terms energy: -109.909891 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -626.359692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.359692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.359692 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -188.423 Base-Backbone interact. energy: -0.233 local terms energy: -189.461147 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -56.430 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: 97 Temperature: 0.950000 Total energy: -564.553830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553830 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.534 local terms energy: -166.096908 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -44.608 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -569.259356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259356 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.734 local terms energy: -153.505219 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -502.129668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.129668 (E_RNA) where: Base-Base interactions energy: -351.282 where: short stacking energy: -146.406 Base-Backbone interact. energy: -1.052 local terms energy: -149.796134 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.344 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -468.568681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.568681 (E_RNA) where: Base-Base interactions energy: -313.106 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.300 local terms energy: -155.162800 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -32.908 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -450.324658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.324658 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -143.011 Base-Backbone interact. energy: -1.729 local terms energy: -146.853865 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.892 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -436.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.129166 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -120.537 Base-Backbone interact. energy: 1.382 local terms energy: -137.498496 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -386.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779840 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.389 local terms energy: -126.134261 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -336.822373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822373 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.431 local terms energy: -132.578148 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -216.381654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.381654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.381654 (E_RNA) where: Base-Base interactions energy: -105.219 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.474 local terms energy: -110.688600 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -626.556580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.556580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.556580 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -196.120 Base-Backbone interact. energy: -0.001 local terms energy: -177.699955 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -54.390 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -560.039560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039560 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.232 local terms energy: -161.834559 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -570.715418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715418 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -159.918 Base-Backbone interact. energy: -2.003 local terms energy: -153.649034 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -515.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006371 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -157.928 Base-Backbone interact. energy: -1.128 local terms energy: -163.665637 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -42.298 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -475.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505635 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.086 local terms energy: -155.337798 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -34.041 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -443.255857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.255857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.255857 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -136.948 Base-Backbone interact. energy: -1.296 local terms energy: -144.863168 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -40.575 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -391.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.239316 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -118.958 Base-Backbone interact. energy: -1.532 local terms energy: -135.299379 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -368.848839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.848839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.848839 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.374 local terms energy: -129.675416 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -322.124247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124247 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -99.496 Base-Backbone interact. energy: -1.478 local terms energy: -108.903694 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -15.307 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -194.721081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.721081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.721081 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.198 local terms energy: -97.855369 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -629.958844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.958844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.958844 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -194.178 Base-Backbone interact. energy: -0.340 local terms energy: -184.779832 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -26.914 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -557.964073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964073 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -159.002 Base-Backbone interact. energy: -2.271 local terms energy: -143.717245 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -550.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331354 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.439 local terms energy: -158.849163 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -496.319411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.319411 (E_RNA) where: Base-Base interactions energy: -333.122 where: short stacking energy: -155.355 Base-Backbone interact. energy: 0.023 local terms energy: -163.220307 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -487.713151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.713151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713151 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -133.872 Base-Backbone interact. energy: -1.267 local terms energy: -144.488220 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -411.791689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.791689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.791689 (E_RNA) where: Base-Base interactions energy: -273.157 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.005 local terms energy: -137.629580 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -421.454488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.454488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.454488 (E_RNA) where: Base-Base interactions energy: -288.174 where: short stacking energy: -136.400 Base-Backbone interact. energy: 1.039 local terms energy: -134.318884 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -365.739571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.739571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.739571 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.693 local terms energy: -121.193719 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -309.245416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.245416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.245416 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -84.465 Base-Backbone interact. energy: -1.976 local terms energy: -105.209749 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -11.026 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -215.641527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.641527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641527 (E_RNA) where: Base-Base interactions energy: -104.352 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.301 local terms energy: -110.988342 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -627.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.182959 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -195.524 Base-Backbone interact. energy: 2.138 local terms energy: -181.179300 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -572.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470017 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.377 local terms energy: -158.960527 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -554.664387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664387 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.817 local terms energy: -172.897665 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -513.764866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764866 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.381 local terms energy: -162.632496 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -492.011679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.011679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011679 (E_RNA) where: Base-Base interactions energy: -348.766 where: short stacking energy: -155.863 Base-Backbone interact. energy: 1.145 local terms energy: -144.390911 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -407.717107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717107 (E_RNA) where: Base-Base interactions energy: -269.631 where: short stacking energy: -129.504 Base-Backbone interact. energy: 1.830 local terms energy: -139.916495 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -33.452 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -404.566239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.566239 (E_RNA) where: Base-Base interactions energy: -268.462 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.248 local terms energy: -135.856378 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -324.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989306 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.058 local terms energy: -113.894963 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -295.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.514853 (E_RNA) where: Base-Base interactions energy: -189.313 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.274 local terms energy: -105.927774 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -142.283574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.283574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.283574 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -38.329 Base-Backbone interact. energy: 0.403 local terms energy: -103.201709 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: 8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -622.348541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.348541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.348541 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -185.354 Base-Backbone interact. energy: 1.447 local terms energy: -194.427629 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -558.514327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514327 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.627 local terms energy: -161.842586 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323445 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.324 local terms energy: -166.071306 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -498.305845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305845 (E_RNA) where: Base-Base interactions energy: -339.566 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.496 local terms energy: -158.243014 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -483.390976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.390976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390976 (E_RNA) where: Base-Base interactions energy: -327.137 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.916 local terms energy: -155.338019 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.250 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -405.476065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.476065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476065 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.532 local terms energy: -141.386309 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -24.923 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -383.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.242006 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -108.437 Base-Backbone interact. energy: 1.581 local terms energy: -119.229757 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -323.936036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.936036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.936036 (E_RNA) where: Base-Base interactions energy: -215.147 where: short stacking energy: -105.508 Base-Backbone interact. energy: 2.640 local terms energy: -111.429221 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -375.785909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.785909 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -111.415 Base-Backbone interact. energy: -1.376 local terms energy: -122.202973 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.051 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -177.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.069219 (E_RNA) where: Base-Base interactions energy: -75.995 where: short stacking energy: -60.309 Base-Backbone interact. energy: -0.303 local terms energy: -100.771141 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -634.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.778555 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -191.763 Base-Backbone interact. energy: -0.277 local terms energy: -184.756616 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -54.781 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -563.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882109 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.811 local terms energy: -163.599428 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -43.328 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -563.659753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659753 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -158.042 Base-Backbone interact. energy: -1.128 local terms energy: -158.695035 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.473 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -487.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005916 (E_RNA) where: Base-Base interactions energy: -336.117 where: short stacking energy: -149.735 Base-Backbone interact. energy: 0.464 local terms energy: -151.352904 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.857 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -511.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952126 (E_RNA) where: Base-Base interactions energy: -345.405 where: short stacking energy: -155.725 Base-Backbone interact. energy: -1.190 local terms energy: -165.357334 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -422.653305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.653305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.653305 (E_RNA) where: Base-Base interactions energy: -266.144 where: short stacking energy: -124.854 Base-Backbone interact. energy: 0.992 local terms energy: -157.501284 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -380.000134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.000134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000134 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -119.930 Base-Backbone interact. energy: 0.142 local terms energy: -128.897177 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -317.374953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.374953 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -91.123 Base-Backbone interact. energy: -1.586 local terms energy: -131.007955 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -389.591857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.591857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591857 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.550 local terms energy: -130.451748 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -183.950694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.950694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.950694 (E_RNA) where: Base-Base interactions energy: -90.914 where: short stacking energy: -65.689 Base-Backbone interact. energy: 0.254 local terms energy: -93.290866 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -0.661 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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -622.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975382 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -189.806 Base-Backbone interact. energy: -0.740 local terms energy: -178.916488 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -55.686 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -586.191405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191405 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -176.820 Base-Backbone interact. energy: -0.070 local terms energy: -175.480991 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -547.738993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738993 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.493 local terms energy: -152.292002 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.175 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -501.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430432 (E_RNA) where: Base-Base interactions energy: -355.359 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.083 local terms energy: -145.988093 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -41.401 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -502.879326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.879326 (E_RNA) where: Base-Base interactions energy: -362.865 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.524 local terms energy: -139.490356 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -37.435 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -398.868261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.868261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.868261 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.691 local terms energy: -127.363783 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.877 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -378.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137582 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -114.812 Base-Backbone interact. energy: 0.275 local terms energy: -138.372280 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -400.224832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.224832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.224832 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -120.201 Base-Backbone interact. energy: 0.739 local terms energy: -139.082649 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -325.050299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.050299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.050299 (E_RNA) where: Base-Base interactions energy: -210.194 where: short stacking energy: -96.854 Base-Backbone interact. energy: 1.968 local terms energy: -116.824062 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -16.197 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -184.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.645885 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -58.562 Base-Backbone interact. energy: -1.125 local terms energy: -106.675112 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -632.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.652547 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -200.594 Base-Backbone interact. energy: -0.001 local terms energy: -195.900518 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -29.590 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -564.305122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.305122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305122 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.031 local terms energy: -164.105253 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -555.867508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867508 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.410 local terms energy: -154.348636 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -504.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.580003 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.430 local terms energy: -164.132501 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -42.452 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: 104 Temperature: 1.100000 Total energy: -501.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512835 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.512 local terms energy: -156.963718 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -38.098 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -429.410385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.410385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.410385 (E_RNA) where: Base-Base interactions energy: -285.844 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.494 local terms energy: -143.072275 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.597 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -397.961851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.961851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961851 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.455 local terms energy: -135.693176 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -15.732 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -411.109286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.109286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.109286 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -127.739 Base-Backbone interact. energy: 0.621 local terms energy: -133.940579 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -320.776862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776862 (E_RNA) where: Base-Base interactions energy: -198.642 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.470 local terms energy: -121.664834 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -165.998823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.998823 (E_RNA) where: Base-Base interactions energy: -84.400 where: short stacking energy: -45.232 Base-Backbone interact. energy: -0.590 local terms energy: -81.009091 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 6.393 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -628.606392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.606392 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -194.268 Base-Backbone interact. energy: -0.289 local terms energy: -188.561605 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -578.021519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021519 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -181.067 Base-Backbone interact. energy: -0.636 local terms energy: -159.684634 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -547.345516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345516 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.892 local terms energy: -164.004502 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.741 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -511.732587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.732587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.732587 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.593 local terms energy: -144.082395 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -500.856928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856928 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.017 local terms energy: -156.152663 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -437.350025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.350025 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.005 local terms energy: -137.218522 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -33.581 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -394.463227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.463227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.463227 (E_RNA) where: Base-Base interactions energy: -259.758 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.200 local terms energy: -134.505219 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -387.996445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.996445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.996445 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -125.132 Base-Backbone interact. energy: -1.581 local terms energy: -127.667323 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -29.931 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -314.234862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.234862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.234862 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.247 local terms energy: -108.589420 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -160.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153281 (E_RNA) where: Base-Base interactions energy: -45.048 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.224 local terms energy: -114.881061 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -1.678 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -622.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.750846 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -194.218 Base-Backbone interact. energy: -0.048 local terms energy: -191.712721 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -573.334588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334588 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.420 local terms energy: -165.136485 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -23.361 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -561.316083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316083 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.421 local terms energy: -177.451630 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -511.529420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.529420 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.996 local terms energy: -141.697925 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -497.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963626 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -140.274 Base-Backbone interact. energy: -1.048 local terms energy: -162.222030 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -435.463432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463432 (E_RNA) where: Base-Base interactions energy: -295.423 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.996 local terms energy: -139.044244 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -20.636 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -396.114591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.114591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.114591 (E_RNA) where: Base-Base interactions energy: -269.073 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.248 local terms energy: -126.793224 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -401.149664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.149664 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.481 local terms energy: -130.672563 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -307.701300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.701300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.701300 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -101.626 Base-Backbone interact. energy: -1.024 local terms energy: -110.217405 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -156.481021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.481021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.481021 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -54.765 Base-Backbone interact. energy: 3.230 local terms energy: -75.556611 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: 1.866 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -620.436224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.436224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436224 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -181.350 Base-Backbone interact. energy: -0.405 local terms energy: -193.639369 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -29.817 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -585.285021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285021 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -179.406 Base-Backbone interact. energy: -0.741 local terms energy: -175.953048 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.944 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: 107 Temperature: 1.000000 Total energy: -563.101651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101651 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -159.860 Base-Backbone interact. energy: -1.679 local terms energy: -153.224537 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.255 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -491.646505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.646505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.646505 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -150.653 Base-Backbone interact. energy: 0.205 local terms energy: -154.931578 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -496.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.747321 (E_RNA) where: Base-Base interactions energy: -344.346 where: short stacking energy: -141.971 Base-Backbone interact. energy: -1.133 local terms energy: -151.268195 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -420.270470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.270470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.270470 (E_RNA) where: Base-Base interactions energy: -278.401 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.758 local terms energy: -141.111769 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -16.259 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -429.980256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.980256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.980256 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.748 local terms energy: -124.445476 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -442.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859111 (E_RNA) where: Base-Base interactions energy: -303.106 where: short stacking energy: -133.494 Base-Backbone interact. energy: -1.219 local terms energy: -138.534382 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -30.130 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -341.786784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.786784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.786784 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -110.854 Base-Backbone interact. energy: -0.481 local terms energy: -115.099132 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -22.657 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: 107 Temperature: 1.350000 Total energy: -169.570988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.570988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.570988 (E_RNA) where: Base-Base interactions energy: -66.649 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.141 local terms energy: -102.780379 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.474373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.474373 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -182.404 Base-Backbone interact. energy: -1.029 local terms energy: -177.304433 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.808 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -565.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125498 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.217 local terms energy: -159.451791 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -19.656 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -568.401518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401518 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -157.317 Base-Backbone interact. energy: -1.202 local terms energy: -162.767672 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -535.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355042 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.304 local terms energy: -169.480808 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -504.712430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712430 (E_RNA) where: Base-Base interactions energy: -349.237 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.029 local terms energy: -155.445828 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -424.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.698946 (E_RNA) where: Base-Base interactions energy: -289.351 where: short stacking energy: -127.404 Base-Backbone interact. energy: 0.744 local terms energy: -136.091789 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -451.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.485851 (E_RNA) where: Base-Base interactions energy: -298.576 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.880 local terms energy: -152.029210 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -475.257584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.257584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.257584 (E_RNA) where: Base-Base interactions energy: -327.433 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.115 local terms energy: -147.710551 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -340.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066793 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.262 local terms energy: -117.995496 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -161.460072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.460072 (E_RNA) where: Base-Base interactions energy: -51.991 where: short stacking energy: -50.931 Base-Backbone interact. energy: -0.318 local terms energy: -109.151067 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -2.904 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -614.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201546 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -187.584 Base-Backbone interact. energy: -1.221 local terms energy: -177.687367 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -52.466 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -569.212483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212483 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.262 local terms energy: -173.307526 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.294 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: 109 Temperature: 1.000000 Total energy: -560.150869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150869 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.940 local terms energy: -156.048790 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -515.370235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.370235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370235 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -161.664 Base-Backbone interact. energy: 0.925 local terms energy: -158.939442 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -505.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.565323 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.099 local terms energy: -156.570448 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -430.477977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.477977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.477977 (E_RNA) where: Base-Base interactions energy: -301.539 where: short stacking energy: -125.252 Base-Backbone interact. energy: 2.161 local terms energy: -131.099138 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -415.587900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.587900 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.606 local terms energy: -133.809563 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -482.415489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.415489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.415489 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -150.281 Base-Backbone interact. energy: 0.520 local terms energy: -149.959143 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -296.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.486609 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.948 local terms energy: -101.693080 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -6.850 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -167.737427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.737427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.737427 (E_RNA) where: Base-Base interactions energy: -69.840 where: short stacking energy: -50.455 Base-Backbone interact. energy: 0.743 local terms energy: -98.640473 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: 2.423 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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -614.780915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.780915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.780915 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -179.922 Base-Backbone interact. energy: -0.724 local terms energy: -187.140229 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -574.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745089 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -166.441 Base-Backbone interact. energy: 0.387 local terms energy: -172.640077 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -566.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455564 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.920 local terms energy: -153.190045 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -41.952 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -524.744900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744900 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.007 local terms energy: -155.680980 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -463.995004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.995004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.995004 (E_RNA) where: Base-Base interactions energy: -318.299 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.159 local terms energy: -145.854999 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -483.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357546 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.328 local terms energy: -152.942490 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -32.192 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -499.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.457170 (E_RNA) where: Base-Base interactions energy: -345.375 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.995 local terms energy: -153.087362 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -401.159278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.159278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.159278 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.042 local terms energy: -119.113727 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -299.149109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.149109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149109 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -83.226 Base-Backbone interact. energy: -1.120 local terms energy: -113.954382 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -187.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.705416 (E_RNA) where: Base-Base interactions energy: -99.316 where: short stacking energy: -58.710 Base-Backbone interact. energy: -1.778 local terms energy: -86.611638 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: 1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -613.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831299 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -181.268 Base-Backbone interact. energy: -0.127 local terms energy: -180.260431 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -575.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501856 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.155 local terms energy: -176.726222 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -556.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.072312 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -163.727 Base-Backbone interact. energy: 0.304 local terms energy: -147.088897 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -526.744352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.744352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744352 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.383 local terms energy: -151.334077 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -41.526 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: 111 Temperature: 1.100000 Total energy: -480.383406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.383406 (E_RNA) where: Base-Base interactions energy: -338.374 where: short stacking energy: -126.121 Base-Backbone interact. energy: -1.273 local terms energy: -140.736484 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.898 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -509.989651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.989651 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.926 local terms energy: -152.093634 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.212456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212456 (E_RNA) where: Base-Base interactions energy: -355.130 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.986 local terms energy: -159.096094 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -389.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.972884 (E_RNA) where: Base-Base interactions energy: -265.653 where: short stacking energy: -119.254 Base-Backbone interact. energy: 1.117 local terms energy: -125.436571 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -25.624 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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -361.008518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.008518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008518 (E_RNA) where: Base-Base interactions energy: -210.137 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.671 local terms energy: -150.200517 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -220.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.029084 (E_RNA) where: Base-Base interactions energy: -137.496 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.613 local terms energy: -81.920047 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -618.847194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.847194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.847194 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -184.468 Base-Backbone interact. energy: -0.290 local terms energy: -180.705420 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -55.560 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: 112 Temperature: 0.950000 Total energy: -577.296466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296466 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -188.096 Base-Backbone interact. energy: -0.060 local terms energy: -179.094298 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.030 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -535.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971559 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.412 local terms energy: -156.236388 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -39.827 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -535.398919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398919 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.833 local terms energy: -145.710278 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -507.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.618787 (E_RNA) where: Base-Base interactions energy: -356.511 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.110 local terms energy: -150.997651 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -474.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.585452 (E_RNA) where: Base-Base interactions energy: -324.770 where: short stacking energy: -136.065 Base-Backbone interact. energy: -1.195 local terms energy: -148.620509 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -35.382 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -481.536012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.536012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.536012 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.435 local terms energy: -156.335579 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -35.875 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -403.585865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.585865 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -114.317 Base-Backbone interact. energy: -1.607 local terms energy: -148.796747 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -31.838 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -360.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.317751 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.080 local terms energy: -130.241188 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.201 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -293.681127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681127 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -100.453 Base-Backbone interact. energy: 1.200 local terms energy: -92.373359 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.013815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.013815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013815 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -182.972 Base-Backbone interact. energy: -0.758 local terms energy: -180.112824 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -578.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601998 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.579 local terms energy: -169.287625 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -52.061 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -552.808541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808541 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.647 local terms energy: -168.509782 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -560.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260390 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -167.804 Base-Backbone interact. energy: 0.631 local terms energy: -165.236099 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -517.583635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583635 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.335 local terms energy: -149.085455 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -487.233178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.233178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233178 (E_RNA) where: Base-Base interactions energy: -344.922 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.767 local terms energy: -141.544534 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -474.694727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.694727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.694727 (E_RNA) where: Base-Base interactions energy: -317.462 where: short stacking energy: -125.189 Base-Backbone interact. energy: 0.950 local terms energy: -158.183226 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -399.118143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118143 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -132.137 Base-Backbone interact. energy: -1.834 local terms energy: -131.580563 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -362.854764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.854764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.854764 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.267 local terms energy: -126.863130 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -23.794 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -282.822816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.822816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.822816 (E_RNA) where: Base-Base interactions energy: -175.156 where: short stacking energy: -88.731 Base-Backbone interact. energy: 0.050 local terms energy: -107.717654 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -609.871483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871483 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.110 local terms energy: -183.436428 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -562.920228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920228 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -172.491 Base-Backbone interact. energy: 0.084 local terms energy: -162.109211 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -551.428783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428783 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.864 local terms energy: -160.123644 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.335564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335564 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.840 local terms energy: -158.450702 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.260 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -515.834527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.834527 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.156 local terms energy: -157.282400 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -470.630767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.630767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630767 (E_RNA) where: Base-Base interactions energy: -330.522 where: short stacking energy: -127.739 Base-Backbone interact. energy: 1.335 local terms energy: -141.443048 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -421.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.700755 (E_RNA) where: Base-Base interactions energy: -283.118 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.438 local terms energy: -138.145322 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -436.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280044 (E_RNA) where: Base-Base interactions energy: -292.564 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.205 local terms energy: -143.510715 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -340.815744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.815744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.815744 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.142 local terms energy: -124.169043 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -311.301427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.301427 (E_RNA) where: Base-Base interactions energy: -191.424 where: short stacking energy: -103.998 Base-Backbone interact. energy: -1.225 local terms energy: -118.653027 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -612.657072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.657072 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -186.564 Base-Backbone interact. energy: -0.644 local terms energy: -175.160665 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -544.555147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555147 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -166.395 Base-Backbone interact. energy: -1.214 local terms energy: -143.811677 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -557.317979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317979 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.085 local terms energy: -159.794180 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -42.656 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043246 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -164.760 Base-Backbone interact. energy: 0.297 local terms energy: -144.237477 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -514.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.689417 (E_RNA) where: Base-Base interactions energy: -353.925 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.459 local terms energy: -160.305444 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.274 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: 115 Temperature: 1.150000 Total energy: -472.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.393857 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.421 local terms energy: -143.189575 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -437.697267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.697267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.697267 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.880 local terms energy: -142.336829 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -32.356 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -360.895554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.895554 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.653 local terms energy: -119.226203 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -19.449 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -350.483415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.483415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.483415 (E_RNA) where: Base-Base interactions energy: -225.098 where: short stacking energy: -112.248 Base-Backbone interact. energy: 0.139 local terms energy: -125.524300 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -32.210 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -313.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.103464 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.655 local terms energy: -106.570347 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -13.645 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -619.112839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.112839 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.386 local terms energy: -179.833268 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -550.245557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245557 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.828 local terms energy: -161.309021 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -559.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413497 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.756 local terms energy: -149.752031 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -536.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375646 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.752 local terms energy: -146.013285 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -40.895 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -482.889756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889756 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -145.346 Base-Backbone interact. energy: -1.905 local terms energy: -150.193050 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -31.044 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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -499.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937094 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.204 local terms energy: -148.033542 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -443.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262898 (E_RNA) where: Base-Base interactions energy: -289.017 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.225 local terms energy: -154.020359 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -379.101155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.101155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.101155 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.432 local terms energy: -118.546291 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -24.282 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: 116 Temperature: 1.300000 Total energy: -358.756715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.756715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.756715 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -113.663 Base-Backbone interact. energy: -1.293 local terms energy: -125.411886 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -341.252727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.252727 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -117.766 Base-Backbone interact. energy: 1.110 local terms energy: -109.449809 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -614.245214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245214 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.318 local terms energy: -179.411448 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -54.873 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -555.968855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968855 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.722 local terms energy: -173.602216 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -546.550565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.550565 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -166.561 Base-Backbone interact. energy: 2.366 local terms energy: -154.716861 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -527.365750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.365750 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.123 local terms energy: -143.574482 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -479.218404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218404 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.505 local terms energy: -154.144562 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -504.448781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.448781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448781 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.087 local terms energy: -142.527117 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -447.803898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.803898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.803898 (E_RNA) where: Base-Base interactions energy: -300.222 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.661 local terms energy: -146.921152 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.503 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -363.160363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.160363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.160363 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -120.292 Base-Backbone interact. energy: -1.522 local terms energy: -129.045671 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -378.341282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.341282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.341282 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.826 local terms energy: -135.798589 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -22.228 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -351.808670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.808670 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.495 local terms energy: -121.553055 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -617.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433438 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -186.971 Base-Backbone interact. energy: -0.137 local terms energy: -180.982745 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -559.113996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113996 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -175.054 Base-Backbone interact. energy: -3.900 local terms energy: -168.709087 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -556.514354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514354 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.165 local terms energy: -158.705819 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -543.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265353 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -153.339 Base-Backbone interact. energy: 1.102 local terms energy: -146.986766 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -531.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.425241 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.102 local terms energy: -170.984157 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -43.590 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -484.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197173 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -137.860 Base-Backbone interact. energy: -1.152 local terms energy: -148.901212 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -418.526859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.526859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.526859 (E_RNA) where: Base-Base interactions energy: -288.350 where: short stacking energy: -131.654 Base-Backbone interact. energy: 1.135 local terms energy: -131.311645 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -29.711 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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -392.784718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784718 (E_RNA) where: Base-Base interactions energy: -249.600 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.241 local terms energy: -142.943076 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -26.059 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -384.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287715 (E_RNA) where: Base-Base interactions energy: -266.361 where: short stacking energy: -122.620 Base-Backbone interact. energy: 4.107 local terms energy: -122.033518 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -21.204 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -357.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.235212 (E_RNA) where: Base-Base interactions energy: -239.735 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.630 local terms energy: -116.869379 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -619.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483314 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.468 local terms energy: -189.936154 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -55.711 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: 119 Temperature: 0.950000 Total energy: -573.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663753 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.228 local terms energy: -175.821236 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -564.436153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436153 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -175.009 Base-Backbone interact. energy: -0.292 local terms energy: -165.720642 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -519.477899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.477899 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.207 local terms energy: -152.557868 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -536.229901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229901 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.804 local terms energy: -151.374810 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -475.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.835589 (E_RNA) where: Base-Base interactions energy: -343.505 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.835 local terms energy: -131.495381 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -402.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.098424 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.224 local terms energy: -140.868239 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -35.470 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: 119 Temperature: 1.250000 Total energy: -389.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025424 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.938 local terms energy: -129.705880 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -26.492 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: 119 Temperature: 1.300000 Total energy: -376.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.564586 (E_RNA) where: Base-Base interactions energy: -262.260 where: short stacking energy: -115.919 Base-Backbone interact. energy: 0.412 local terms energy: -114.716783 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -348.813355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.813355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.813355 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -111.709 Base-Backbone interact. energy: -0.307 local terms energy: -107.704743 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -20.749 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -612.045283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045283 (E_RNA) where: Base-Base interactions energy: -438.122 where: short stacking energy: -190.668 Base-Backbone interact. energy: -0.137 local terms energy: -173.786678 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -574.065821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065821 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.659 local terms energy: -177.162587 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -522.416113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416113 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.587 local terms energy: -168.449021 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -533.038952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038952 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.204 local terms energy: -154.393210 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.665 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -531.642929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642929 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.014 local terms energy: -148.799499 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -482.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.007262 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.406 local terms energy: -132.842894 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -431.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826153 (E_RNA) where: Base-Base interactions energy: -278.672 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.202 local terms energy: -152.952175 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -399.546930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.546930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546930 (E_RNA) where: Base-Base interactions energy: -262.793 where: short stacking energy: -118.906 Base-Backbone interact. energy: -1.383 local terms energy: -135.370695 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.877 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -402.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.172003 (E_RNA) where: Base-Base interactions energy: -285.612 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.700 local terms energy: -115.860704 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -33.123 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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -349.294308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294308 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -103.150 Base-Backbone interact. energy: 0.506 local terms energy: -107.942088 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.747 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.340585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.340585 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -173.694 Base-Backbone interact. energy: -1.552 local terms energy: -179.964616 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -52.751 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -561.154803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154803 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.363 local terms energy: -172.202364 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -523.119574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.119574 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.600 local terms energy: -165.283107 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -556.574917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574917 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.697 local terms energy: -161.927087 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -519.245129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245129 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.373 local terms energy: -157.335684 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -471.318655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.318655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.318655 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -140.944 Base-Backbone interact. energy: -2.486 local terms energy: -137.127350 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -460.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552539 (E_RNA) where: Base-Base interactions energy: -314.737 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.137 local terms energy: -145.678753 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -417.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.896246 (E_RNA) where: Base-Base interactions energy: -293.499 where: short stacking energy: -128.837 Base-Backbone interact. energy: 2.596 local terms energy: -126.992803 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -377.945013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945013 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -126.764 Base-Backbone interact. energy: -1.234 local terms energy: -132.566344 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -348.853078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853078 (E_RNA) where: Base-Base interactions energy: -225.969 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.557 local terms energy: -122.327062 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -621.559320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.559320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.559320 (E_RNA) where: Base-Base interactions energy: -445.314 where: short stacking energy: -184.988 Base-Backbone interact. energy: 0.891 local terms energy: -177.136436 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.578 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -572.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367717 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.302 local terms energy: -170.455851 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -546.310745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310745 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.912 local terms energy: -151.003118 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -518.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749084 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.568 local terms energy: -147.113186 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -493.709512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.709512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.709512 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -150.715 Base-Backbone interact. energy: -2.596 local terms energy: -147.403739 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -523.691286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691286 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -154.678 Base-Backbone interact. energy: -1.434 local terms energy: -149.646250 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -484.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366512 (E_RNA) where: Base-Base interactions energy: -336.628 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.087 local terms energy: -147.650799 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -401.087918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.087918 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -119.578 Base-Backbone interact. energy: -0.909 local terms energy: -136.201756 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -368.243691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.243691 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -109.334 Base-Backbone interact. energy: 2.842 local terms energy: -118.507761 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -395.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886015 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.368 local terms energy: -133.005232 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492389 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.793 local terms energy: -184.555341 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -557.376647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376647 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.414 local terms energy: -156.101412 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -558.434150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434150 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.110 local terms energy: -154.313008 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -527.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086717 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.309 local terms energy: -159.697850 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -494.131185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.131185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131185 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.368 local terms energy: -147.215267 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -489.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.206447 (E_RNA) where: Base-Base interactions energy: -347.000 where: short stacking energy: -152.932 Base-Backbone interact. energy: 0.107 local terms energy: -142.313354 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -487.151187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.151187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151187 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -132.279 Base-Backbone interact. energy: -1.396 local terms energy: -143.127812 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -14.169 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -452.076779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.076779 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.760 local terms energy: -138.544826 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -344.472844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.472844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.472844 (E_RNA) where: Base-Base interactions energy: -235.107 where: short stacking energy: -95.973 Base-Backbone interact. energy: -1.558 local terms energy: -107.807674 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -398.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.620966 (E_RNA) where: Base-Base interactions energy: -272.371 where: short stacking energy: -103.289 Base-Backbone interact. energy: -2.507 local terms energy: -123.742661 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -25.387 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -619.720900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.720900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720900 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -189.654 Base-Backbone interact. energy: -0.352 local terms energy: -191.144416 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -55.657 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -568.790473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790473 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.578 local terms energy: -155.764726 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -525.889806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889806 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.315 local terms energy: -164.694484 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.257 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -536.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740432 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.162 local terms energy: -141.363996 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -38.312 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -483.531266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.531266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531266 (E_RNA) where: Base-Base interactions energy: -343.002 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.330 local terms energy: -140.199257 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -512.807628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807628 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.006 local terms energy: -159.419912 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -473.134360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.134360 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.895 local terms energy: -138.686434 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -443.984329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.984329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.984329 (E_RNA) where: Base-Base interactions energy: -305.382 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.807 local terms energy: -137.794507 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -35.062 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: 124 Temperature: 1.300000 Total energy: -412.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.824027 (E_RNA) where: Base-Base interactions energy: -273.217 where: short stacking energy: -113.305 Base-Backbone interact. energy: -1.463 local terms energy: -138.143756 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -347.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.617373 (E_RNA) where: Base-Base interactions energy: -239.957 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.162 local terms energy: -107.498534 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -613.777959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.777959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777959 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -182.271 Base-Backbone interact. energy: -0.102 local terms energy: -195.441845 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -58.768 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -573.825862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825862 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.366 local terms energy: -165.128742 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.941 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -520.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.614963 (E_RNA) where: Base-Base interactions energy: -358.504 where: short stacking energy: -159.127 Base-Backbone interact. energy: 0.106 local terms energy: -162.217193 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.625 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -541.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241008 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -161.765 Base-Backbone interact. energy: 1.857 local terms energy: -145.556206 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -493.761219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761219 (E_RNA) where: Base-Base interactions energy: -332.379 where: short stacking energy: -136.369 Base-Backbone interact. energy: -1.233 local terms energy: -160.149127 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -487.185408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185408 (E_RNA) where: Base-Base interactions energy: -343.683 where: short stacking energy: -144.380 Base-Backbone interact. energy: -1.574 local terms energy: -141.928476 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.293 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -496.368083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368083 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.592 local terms energy: -146.790600 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -406.356577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.356577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.356577 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.528 local terms energy: -134.273403 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -398.306662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.306662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.306662 (E_RNA) where: Base-Base interactions energy: -273.598 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.609 local terms energy: -124.099976 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -391.269849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269849 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.677 local terms energy: -127.905416 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -621.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889800 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -195.973 Base-Backbone interact. energy: -1.431 local terms energy: -188.612635 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -575.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388120 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.554 local terms energy: -153.118048 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -569.828364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828364 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.580 local terms energy: -162.065981 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -529.030134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030134 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.116 local terms energy: -175.646026 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -493.293691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.293691 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -140.501 Base-Backbone interact. energy: -2.755 local terms energy: -140.908078 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -483.459266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459266 (E_RNA) where: Base-Base interactions energy: -345.014 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.758 local terms energy: -137.687161 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -36.463 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -460.775311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.775311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775311 (E_RNA) where: Base-Base interactions energy: -315.906 where: short stacking energy: -139.630 Base-Backbone interact. energy: -1.091 local terms energy: -143.778030 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.616 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -422.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.095733 (E_RNA) where: Base-Base interactions energy: -285.106 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.299 local terms energy: -136.690784 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -381.741579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.741579 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.667 local terms energy: -123.767468 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -353.235983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235983 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -102.138 Base-Backbone interact. energy: 0.233 local terms energy: -104.872878 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -17.437 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -622.382141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.382141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.382141 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -186.718 Base-Backbone interact. energy: -0.545 local terms energy: -181.273465 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -580.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040890 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -162.940 Base-Backbone interact. energy: -1.466 local terms energy: -167.434875 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -562.260660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260660 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -163.293 Base-Backbone interact. energy: 0.136 local terms energy: -157.713356 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -43.617 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -527.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553839 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -146.041 Base-Backbone interact. energy: -2.055 local terms energy: -151.109543 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -33.174 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -518.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531637 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.233 local terms energy: -169.479849 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -486.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.842631 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.871 local terms energy: -154.994256 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -484.207876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207876 (E_RNA) where: Base-Base interactions energy: -345.197 where: short stacking energy: -143.445 Base-Backbone interact. energy: -1.165 local terms energy: -137.846465 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -32.893 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -402.554317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554317 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.605 local terms energy: -108.585860 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -409.647106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.647106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.647106 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -113.590 Base-Backbone interact. energy: 0.352 local terms energy: -143.889143 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -32.315 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -364.612568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.612568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.612568 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -110.081 Base-Backbone interact. energy: -1.091 local terms energy: -107.519236 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.236287 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.175 local terms energy: -179.211866 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -591.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852004 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -168.207 Base-Backbone interact. energy: 1.022 local terms energy: -166.411748 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -530.000424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000424 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -157.601 Base-Backbone interact. energy: -1.861 local terms energy: -150.440340 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -557.886808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886808 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -160.718 Base-Backbone interact. energy: -1.345 local terms energy: -152.134566 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -40.895 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -507.748079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748079 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -149.222 Base-Backbone interact. energy: 0.590 local terms energy: -166.772011 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -44.236 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -504.952029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.952029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952029 (E_RNA) where: Base-Base interactions energy: -349.260 where: short stacking energy: -151.679 Base-Backbone interact. energy: 3.787 local terms energy: -159.479116 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -43.957 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -470.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286339 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -134.018 Base-Backbone interact. energy: -2.946 local terms energy: -155.358017 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -462.599611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.599611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.599611 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.409 local terms energy: -147.032058 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -33.454 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -377.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351345 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -113.280 Base-Backbone interact. energy: 0.670 local terms energy: -110.786554 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -370.404760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.404760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.404760 (E_RNA) where: Base-Base interactions energy: -241.093 where: short stacking energy: -112.858 Base-Backbone interact. energy: 0.945 local terms energy: -130.257042 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -21.924 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -614.498292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.498292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.498292 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.434 local terms energy: -175.628126 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -589.055326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055326 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -168.747 Base-Backbone interact. energy: -1.255 local terms energy: -162.553749 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -539.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963964 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.190 local terms energy: -157.071680 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.737 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -555.856857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856857 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.201 local terms energy: -153.426369 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -39.694 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -502.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573006 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.069 local terms energy: -164.289469 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -510.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.575500 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -153.586 Base-Backbone interact. energy: -1.138 local terms energy: -155.922516 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -467.659633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.659633 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.519 local terms energy: -144.592678 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -30.229 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -458.521720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.521720 (E_RNA) where: Base-Base interactions energy: -316.553 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.132 local terms energy: -141.836822 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -399.236789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.236789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.236789 (E_RNA) where: Base-Base interactions energy: -283.398 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.350 local terms energy: -115.488770 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -27.226 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -366.648391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.648391 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -102.770 Base-Backbone interact. energy: -0.059 local terms energy: -133.281482 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -25.213 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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -615.463380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.463380 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.898 local terms energy: -175.786656 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -580.291662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291662 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.526 local terms energy: -166.299518 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.871 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -535.887497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887497 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.805 local terms energy: -146.468804 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -511.927985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.927985 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.283 local terms energy: -138.962296 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -39.260 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: 130 Temperature: 1.100000 Total energy: -507.561585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561585 (E_RNA) where: Base-Base interactions energy: -349.247 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.192 local terms energy: -158.121748 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -489.199875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.199875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.199875 (E_RNA) where: Base-Base interactions energy: -346.890 where: short stacking energy: -150.252 Base-Backbone interact. energy: 0.314 local terms energy: -142.624363 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -20.265 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -508.139625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139625 (E_RNA) where: Base-Base interactions energy: -362.395 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.200 local terms energy: -145.544311 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -451.826624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.826624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.826624 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -140.043 Base-Backbone interact. energy: -1.456 local terms energy: -138.767965 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.933 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -401.026659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.026659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.026659 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.439 local terms energy: -143.187954 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -32.861 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -352.418581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418581 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.256 local terms energy: -121.519304 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -17.967 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: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -624.139230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.139230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.139230 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.331 local terms energy: -186.043327 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -579.152812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152812 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -171.031 Base-Backbone interact. energy: 0.485 local terms energy: -161.769526 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -550.503282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503282 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -176.377 Base-Backbone interact. energy: 0.296 local terms energy: -157.865373 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -46.031 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -525.609830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609830 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -158.813 Base-Backbone interact. energy: 0.887 local terms energy: -167.508248 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.291 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -505.392018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.392018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.392018 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -139.036 Base-Backbone interact. energy: -1.030 local terms energy: -157.170983 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -34.600 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -543.167918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167918 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.096 local terms energy: -171.923681 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -44.906 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -489.944575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.944575 (E_RNA) where: Base-Base interactions energy: -342.590 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.810 local terms energy: -146.544120 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -454.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.055589 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.537 local terms energy: -130.741242 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -413.762658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762658 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -131.307 Base-Backbone interact. energy: 1.969 local terms energy: -147.301593 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -31.217 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -359.589041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.589041 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.281 local terms energy: -114.914790 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -565.423718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423718 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -165.718 Base-Backbone interact. energy: -1.210 local terms energy: -167.116936 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -35.594 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.209413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.209413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209413 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -178.722 Base-Backbone interact. energy: -0.725 local terms energy: -171.911931 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -547.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418906 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -171.107 Base-Backbone interact. energy: 2.774 local terms energy: -158.685431 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -522.677891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677891 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.484 local terms energy: -158.410214 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -539.903092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903092 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.203 local terms energy: -168.264208 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -498.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785603 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -149.454 Base-Backbone interact. energy: 0.096 local terms energy: -153.925470 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -38.248 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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -492.966930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966930 (E_RNA) where: Base-Base interactions energy: -348.346 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.115 local terms energy: -144.505899 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -488.408769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.408769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408769 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.604 local terms energy: -141.369372 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -390.276699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276699 (E_RNA) where: Base-Base interactions energy: -270.730 where: short stacking energy: -103.803 Base-Backbone interact. energy: -1.790 local terms energy: -117.757470 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -355.584338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.584338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.584338 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.506 local terms energy: -103.598727 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -9.219 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -575.078659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078659 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.296 local terms energy: -173.292862 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -36.049 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.772335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772335 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.113 local terms energy: -182.268155 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -52.976 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -546.118965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.118965 (E_RNA) where: Base-Base interactions energy: -380.792 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.088 local terms energy: -165.238399 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -530.267219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267219 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -163.916 Base-Backbone interact. energy: -1.131 local terms energy: -151.151766 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -529.183910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183910 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.890 local terms energy: -151.148345 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -38.605 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -520.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.347152 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.865 local terms energy: -141.980658 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -488.135452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.135452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135452 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.251 local terms energy: -144.736716 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -440.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235283 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.523 local terms energy: -137.727766 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -31.399 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -375.068390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068390 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.352 local terms energy: -130.191298 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -350.758104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.758104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.758104 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.229 local terms energy: -123.334027 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -609.579783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579783 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -180.727 Base-Backbone interact. energy: -0.928 local terms energy: -175.200704 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -52.476 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.356614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356614 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -161.968 Base-Backbone interact. energy: -1.630 local terms energy: -175.397026 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -532.727030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.727030 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.797 local terms energy: -172.447715 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -537.277943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277943 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.813 local terms energy: -161.411019 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -552.246702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246702 (E_RNA) where: Base-Base interactions energy: -383.110 where: short stacking energy: -169.994 Base-Backbone interact. energy: 0.089 local terms energy: -169.226228 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -468.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258044 (E_RNA) where: Base-Base interactions energy: -330.606 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.952 local terms energy: -136.699834 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -31.749 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -474.712728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.712728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712728 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.548 local terms energy: -150.420225 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -443.115158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.115158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115158 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -131.583 Base-Backbone interact. energy: -1.223 local terms energy: -120.924010 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -23.572 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -376.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.674577 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.530 local terms energy: -121.946818 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -15.485 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -364.089571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.089571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.089571 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -111.519 Base-Backbone interact. energy: -2.233 local terms energy: -107.007223 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.282074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.282074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282074 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -182.075 Base-Backbone interact. energy: -0.060 local terms energy: -181.055745 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -572.601002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.601002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601002 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.611 local terms energy: -163.167756 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -540.754701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.754701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754701 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -174.024 Base-Backbone interact. energy: 0.179 local terms energy: -165.088828 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.929185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929185 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.195 local terms energy: -158.584768 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -522.387285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.387285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387285 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.333 local terms energy: -157.999378 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.139 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -483.541084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541084 (E_RNA) where: Base-Base interactions energy: -340.077 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.320 local terms energy: -143.144349 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.225 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -471.958052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.958052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.958052 (E_RNA) where: Base-Base interactions energy: -323.050 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.085 local terms energy: -148.823410 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -458.468894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.468894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.468894 (E_RNA) where: Base-Base interactions energy: -318.006 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.364 local terms energy: -140.099051 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -361.489969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.489969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489969 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.712 local terms energy: -119.910760 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -21.221 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -334.426204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.426204 (E_RNA) where: Base-Base interactions energy: -218.791 where: short stacking energy: -94.720 Base-Backbone interact. energy: -1.283 local terms energy: -114.351928 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -613.963291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.963291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.963291 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -182.858 Base-Backbone interact. energy: -1.059 local terms energy: -170.168157 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.394702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394702 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.450 local terms energy: -163.600486 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -572.587018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587018 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.148 local terms energy: -180.991008 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.170 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -511.999705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.999705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999705 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -153.878 Base-Backbone interact. energy: 0.923 local terms energy: -154.550746 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -528.984157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984157 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.809 local terms energy: -160.044046 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -494.931954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931954 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.119 local terms energy: -153.393261 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -42.639 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -466.198772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.198772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198772 (E_RNA) where: Base-Base interactions energy: -322.240 where: short stacking energy: -121.294 Base-Backbone interact. energy: 0.206 local terms energy: -144.165243 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -29.932 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -455.481516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.481516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481516 (E_RNA) where: Base-Base interactions energy: -309.109 where: short stacking energy: -114.263 Base-Backbone interact. energy: 0.284 local terms energy: -146.655891 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -382.128943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.128943 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -114.417 Base-Backbone interact. energy: 0.041 local terms energy: -119.114555 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -18.658 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: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -346.578425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.578425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.578425 (E_RNA) where: Base-Base interactions energy: -233.750 where: short stacking energy: -105.112 Base-Backbone interact. energy: 2.948 local terms energy: -115.776491 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -616.452120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.452120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.452120 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -180.675 Base-Backbone interact. energy: 1.035 local terms energy: -179.334471 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -566.399500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399500 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -166.983 Base-Backbone interact. energy: -1.123 local terms energy: -160.094559 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -559.058146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058146 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.021 local terms energy: -167.784250 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -51.946 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -529.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004512 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -156.847 Base-Backbone interact. energy: 0.502 local terms energy: -156.868974 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -506.670565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670565 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.697 local terms energy: -160.836575 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -500.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442967 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.081 local terms energy: -138.277520 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -468.606443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606443 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -132.102 Base-Backbone interact. energy: 0.113 local terms energy: -155.536602 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -416.238207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.238207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.238207 (E_RNA) where: Base-Base interactions energy: -288.752 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.985 local terms energy: -126.500875 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -351.364792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.364792 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -106.728 Base-Backbone interact. energy: 3.023 local terms energy: -119.030794 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -17.184 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: 137 Temperature: 1.350000 Total energy: -343.493647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493647 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -100.587 Base-Backbone interact. energy: 1.243 local terms energy: -110.616310 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689468 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.085 local terms energy: -176.415803 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -581.899065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899065 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -169.033 Base-Backbone interact. energy: -1.269 local terms energy: -168.758278 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -23.901 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -542.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.677404 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.122 local terms energy: -164.478481 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -547.753809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753809 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.134 local terms energy: -166.957381 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -515.562475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.562475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562475 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.024 local terms energy: -162.695533 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -44.298 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -473.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785355 (E_RNA) where: Base-Base interactions energy: -321.879 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.170 local terms energy: -151.736694 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -479.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.560552 (E_RNA) where: Base-Base interactions energy: -333.539 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.252 local terms energy: -145.769673 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -430.053649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.053649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.053649 (E_RNA) where: Base-Base interactions energy: -289.891 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.184 local terms energy: -139.978461 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -378.417825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.417825 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -118.403 Base-Backbone interact. energy: -1.564 local terms energy: -113.608223 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -17.436 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -361.819239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.819239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.819239 (E_RNA) where: Base-Base interactions energy: -248.894 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.269 local terms energy: -112.656979 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.479012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.479012 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.092 local terms energy: -167.793098 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -579.793529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793529 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.242 local terms energy: -170.819571 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -556.397968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397968 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.865 local terms energy: -167.238727 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -40.062 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -526.895345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895345 (E_RNA) where: Base-Base interactions energy: -366.278 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.666 local terms energy: -159.950568 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -536.035844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035844 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.320 local terms energy: -164.648438 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.736 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -473.412478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412478 (E_RNA) where: Base-Base interactions energy: -326.487 where: short stacking energy: -132.990 Base-Backbone interact. energy: -1.890 local terms energy: -145.034980 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -29.107 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -480.827586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827586 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.079 local terms energy: -139.021127 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.802 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -422.116126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.116126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.116126 (E_RNA) where: Base-Base interactions energy: -289.075 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.793 local terms energy: -132.247894 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.200 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -391.479615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.479615 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.350 local terms energy: -135.110147 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -28.606 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -378.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.637262 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.325 local terms energy: -112.584740 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -27.487 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -616.462701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.462701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.462701 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.011 local terms energy: -187.816680 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -563.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613267 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.365 local terms energy: -175.057745 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -562.609867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609867 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -162.675 Base-Backbone interact. energy: 0.614 local terms energy: -159.075116 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -538.225911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.225911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225911 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -177.699 Base-Backbone interact. energy: -0.634 local terms energy: -154.994979 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.320 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -552.222236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.222236 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -178.827 Base-Backbone interact. energy: 1.343 local terms energy: -171.964715 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -472.424948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.424948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424948 (E_RNA) where: Base-Base interactions energy: -345.883 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.133 local terms energy: -126.409164 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -453.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.560540 (E_RNA) where: Base-Base interactions energy: -323.561 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.973 local terms energy: -129.027003 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -453.910564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.910564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910564 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.005 local terms energy: -134.190803 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -37.782 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -378.591302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.591302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.591302 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -126.380 Base-Backbone interact. energy: 0.397 local terms energy: -120.570860 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -408.434853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434853 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -130.847 Base-Backbone interact. energy: 0.508 local terms energy: -135.257361 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -631.369402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.369402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.369402 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -187.994 Base-Backbone interact. energy: -0.027 local terms energy: -190.084283 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -55.066 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: 141 Temperature: 0.950000 Total energy: -562.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620602 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.086 local terms energy: -160.073879 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -561.848665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.848665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.848665 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -161.335 Base-Backbone interact. energy: -1.000 local terms energy: -164.137473 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -554.647152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647152 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.630 local terms energy: -169.966863 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -44.061 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -515.318232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318232 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.492 local terms energy: -153.517263 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -46.376 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -474.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.531171 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -145.062 Base-Backbone interact. energy: 0.114 local terms energy: -135.222147 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -441.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679583 (E_RNA) where: Base-Base interactions energy: -307.945 where: short stacking energy: -123.242 Base-Backbone interact. energy: 1.972 local terms energy: -135.706904 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -441.119228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.119228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.119228 (E_RNA) where: Base-Base interactions energy: -298.275 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.146 local terms energy: -142.697916 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -35.205 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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -379.711135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.711135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.711135 (E_RNA) where: Base-Base interactions energy: -251.389 where: short stacking energy: -116.154 Base-Backbone interact. energy: -0.368 local terms energy: -127.953968 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -26.271 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -297.674760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.674760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.674760 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -101.171 Base-Backbone interact. energy: -0.495 local terms energy: -108.039921 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -619.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394304 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.488 local terms energy: -190.170812 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -568.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832310 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.323 local terms energy: -158.764840 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -558.363690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363690 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.878 local terms energy: -168.170967 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -571.236962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236962 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.231 local terms energy: -165.089775 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.708 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -527.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464993 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -150.339 Base-Backbone interact. energy: 2.757 local terms energy: -154.338980 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -471.678330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.678330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678330 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.304 local terms energy: -144.676685 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -455.180279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.180279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.180279 (E_RNA) where: Base-Base interactions energy: -314.601 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.929 local terms energy: -139.650134 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -432.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.001638 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.611 local terms energy: -123.703318 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -398.292294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.292294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.292294 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.961 local terms energy: -126.302363 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -27.844 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -281.989861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.989861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.989861 (E_RNA) where: Base-Base interactions energy: -173.973 where: short stacking energy: -91.898 Base-Backbone interact. energy: 1.587 local terms energy: -109.603488 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.725746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725746 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.580 local terms energy: -181.101106 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -30.507 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -569.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166132 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.338 local terms energy: -168.112853 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.839 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -550.770160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770160 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.354 local terms energy: -159.483555 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.894 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -532.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.734482 (E_RNA) where: Base-Base interactions energy: -370.010 where: short stacking energy: -158.636 Base-Backbone interact. energy: -1.595 local terms energy: -161.128981 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -42.439 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: 143 Temperature: 1.100000 Total energy: -553.075680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.075680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.075680 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.321 local terms energy: -166.638959 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -491.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328633 (E_RNA) where: Base-Base interactions energy: -339.782 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.376 local terms energy: -151.170452 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -41.226 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -458.997599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.997599 (E_RNA) where: Base-Base interactions energy: -312.872 where: short stacking energy: -147.801 Base-Backbone interact. energy: 0.925 local terms energy: -147.050445 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -420.884424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.884424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.884424 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.888 local terms energy: -124.887394 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -23.450 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -324.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855069 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -99.762 Base-Backbone interact. energy: 0.290 local terms energy: -111.628235 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -292.709687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.709687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709687 (E_RNA) where: Base-Base interactions energy: -181.058 where: short stacking energy: -87.292 Base-Backbone interact. energy: -1.183 local terms energy: -110.468717 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -612.795537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.795537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795537 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.415 local terms energy: -178.714399 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -569.423856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423856 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.364 local terms energy: -165.153221 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -44.264 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -554.393212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.393212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393212 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.299 local terms energy: -159.243376 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -42.371 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -522.320349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.320349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320349 (E_RNA) where: Base-Base interactions energy: -352.058 where: short stacking energy: -163.758 Base-Backbone interact. energy: 1.040 local terms energy: -171.301950 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -535.938668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.938668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938668 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -161.541 Base-Backbone interact. energy: 1.399 local terms energy: -153.015371 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -478.944157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.944157 (E_RNA) where: Base-Base interactions energy: -327.115 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.367 local terms energy: -151.461924 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -478.930242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.930242 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.132 local terms energy: -153.983218 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -428.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.020377 (E_RNA) where: Base-Base interactions energy: -302.133 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.217 local terms energy: -125.670127 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -32.836 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -323.843952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843952 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.393 local terms energy: -108.500640 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -302.514312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.514312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.514312 (E_RNA) where: Base-Base interactions energy: -179.250 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.205 local terms energy: -123.059485 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -7.059 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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -620.530964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.530964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.530964 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -179.465 Base-Backbone interact. energy: -1.337 local terms energy: -184.928680 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -52.487 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -575.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531957 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -184.289 Base-Backbone interact. energy: -0.058 local terms energy: -173.797679 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -534.451411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.451411 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.601 local terms energy: -163.780676 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.954 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -548.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398913 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -169.599 Base-Backbone interact. energy: 1.497 local terms energy: -164.018833 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.074 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -509.286393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286393 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.932 local terms energy: -161.505097 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -479.713230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.713230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.713230 (E_RNA) where: Base-Base interactions energy: -335.133 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.357 local terms energy: -144.223364 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -444.683111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.683111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.683111 (E_RNA) where: Base-Base interactions energy: -303.782 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.358 local terms energy: -140.543212 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -465.470485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.470485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470485 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.592 local terms energy: -142.077573 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -331.592253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.592253 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -101.563 Base-Backbone interact. energy: -1.182 local terms energy: -115.818992 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -297.831736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.831736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.831736 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -85.764 Base-Backbone interact. energy: 2.761 local terms energy: -109.604327 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -11.340 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -601.277136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277136 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.081 local terms energy: -173.487557 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -574.839491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839491 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.538 local terms energy: -173.394316 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.495 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -562.631795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631795 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.509 local terms energy: -170.204576 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -44.075 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -537.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858513 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.096 local terms energy: -162.432506 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.754 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -533.350652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.350652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350652 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.318 local terms energy: -160.201793 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -501.405540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.405540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405540 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -156.469 Base-Backbone interact. energy: 0.844 local terms energy: -152.993297 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -41.292 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -470.752236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.752236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.752236 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -140.580 Base-Backbone interact. energy: 1.101 local terms energy: -138.580476 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -460.951047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.951047 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.794 local terms energy: -124.207761 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -30.547 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -333.308059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.308059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.308059 (E_RNA) where: Base-Base interactions energy: -209.728 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.666 local terms energy: -122.914076 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -300.370622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.370622 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.718 local terms energy: -119.151964 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -617.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388347 (E_RNA) where: Base-Base interactions energy: -449.046 where: short stacking energy: -189.969 Base-Backbone interact. energy: -0.388 local terms energy: -167.954473 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.247330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247330 (E_RNA) where: Base-Base interactions energy: -398.364 where: short stacking energy: -187.926 Base-Backbone interact. energy: -0.239 local terms energy: -175.644542 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -579.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693853 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.612 local terms energy: -164.692850 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -536.681150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681150 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.776 local terms energy: -154.953600 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -41.362 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -512.187062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187062 (E_RNA) where: Base-Base interactions energy: -351.325 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.045 local terms energy: -160.817427 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.616 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: 147 Temperature: 1.150000 Total energy: -474.222960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222960 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -139.854 Base-Backbone interact. energy: 2.642 local terms energy: -142.719819 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -477.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359958 (E_RNA) where: Base-Base interactions energy: -337.653 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.137 local terms energy: -139.843871 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -423.960215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.960215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.960215 (E_RNA) where: Base-Base interactions energy: -282.511 where: short stacking energy: -109.254 Base-Backbone interact. energy: 0.866 local terms energy: -142.314313 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -311.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.722169 (E_RNA) where: Base-Base interactions energy: -189.994 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.213 local terms energy: -121.515656 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -283.788605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.788605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.788605 (E_RNA) where: Base-Base interactions energy: -175.113 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.720 local terms energy: -107.956202 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.247 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -601.738687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738687 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.051 local terms energy: -166.733941 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -575.108280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108280 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.612 local terms energy: -177.031761 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -568.389521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389521 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -161.372 Base-Backbone interact. energy: -1.327 local terms energy: -157.703826 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -30.354 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.203327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203327 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.990 local terms energy: -156.499978 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -512.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177794 (E_RNA) where: Base-Base interactions energy: -345.097 where: short stacking energy: -148.399 Base-Backbone interact. energy: -1.070 local terms energy: -166.011654 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -453.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031853 (E_RNA) where: Base-Base interactions energy: -312.132 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.742 local terms energy: -140.157823 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -487.009172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009172 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -137.503 Base-Backbone interact. energy: -2.085 local terms energy: -145.486197 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -416.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.499668 (E_RNA) where: Base-Base interactions energy: -289.981 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.639 local terms energy: -125.879836 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -23.490 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: 148 Temperature: 1.300000 Total energy: -325.459314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.459314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.459314 (E_RNA) where: Base-Base interactions energy: -199.667 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.576 local terms energy: -125.215638 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.970 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: 148 Temperature: 1.350000 Total energy: -326.251354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.251354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251354 (E_RNA) where: Base-Base interactions energy: -225.025 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.130 local terms energy: -101.096707 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -17.531 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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.182810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182810 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -178.457 Base-Backbone interact. energy: 0.585 local terms energy: -188.923774 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -54.125 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -570.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417517 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -184.221 Base-Backbone interact. energy: -0.261 local terms energy: -174.085675 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -555.057877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057877 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -158.407 Base-Backbone interact. energy: -2.232 local terms energy: -159.070471 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -545.144823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.144823 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -163.985 Base-Backbone interact. energy: -1.541 local terms energy: -159.698026 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -518.793585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793585 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.405 local terms energy: -148.547970 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -496.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825566 (E_RNA) where: Base-Base interactions energy: -349.470 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.892 local terms energy: -146.464262 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -36.878 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -482.374085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.374085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374085 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.337 local terms energy: -134.102594 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -31.295 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -423.817593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817593 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -121.617 Base-Backbone interact. energy: -1.781 local terms energy: -134.010599 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -339.382227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.382227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382227 (E_RNA) where: Base-Base interactions energy: -199.691 where: short stacking energy: -100.687 Base-Backbone interact. energy: -0.158 local terms energy: -139.533446 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -29.583 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -344.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.213489 (E_RNA) where: Base-Base interactions energy: -231.577 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.536 local terms energy: -112.099673 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -619.290583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.290583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.290583 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.750 local terms energy: -182.111220 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -55.217 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -573.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.073033 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.060 local terms energy: -180.015219 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -567.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815348 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -168.865 Base-Backbone interact. energy: 0.186 local terms energy: -150.259992 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -541.817178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817178 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.957 local terms energy: -162.457765 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -24.778 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -527.137696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137696 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.006 local terms energy: -160.846960 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -500.196400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196400 (E_RNA) where: Base-Base interactions energy: -344.834 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.274 local terms energy: -155.088363 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -474.074601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.074601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.074601 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -137.241 Base-Backbone interact. energy: -2.037 local terms energy: -146.977544 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -32.487 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: 150 Temperature: 1.250000 Total energy: -448.659209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659209 (E_RNA) where: Base-Base interactions energy: -319.639 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.367 local terms energy: -128.653862 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -372.451671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.451671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.451671 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -101.902 Base-Backbone interact. energy: 0.172 local terms energy: -132.968679 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -296.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.399234 (E_RNA) where: Base-Base interactions energy: -183.046 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.613 local terms energy: -112.740065 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -13.808 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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -622.131443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.131443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.131443 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -186.609 Base-Backbone interact. energy: -0.001 local terms energy: -181.464254 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -572.148047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148047 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -159.503 Base-Backbone interact. energy: -2.079 local terms energy: -151.576131 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.202 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -553.861296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861296 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.271 local terms energy: -165.582882 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -533.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917101 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.639 local terms energy: -163.172196 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -541.255447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255447 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -171.293 Base-Backbone interact. energy: 0.313 local terms energy: -149.254173 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -435.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152319 (E_RNA) where: Base-Base interactions energy: -305.658 where: short stacking energy: -136.517 Base-Backbone interact. energy: -1.288 local terms energy: -128.206184 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -466.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334512 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.811 local terms energy: -143.241948 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -34.486 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -444.239286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.239286 (E_RNA) where: Base-Base interactions energy: -325.721 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.720 local terms energy: -117.797702 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -25.880 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -356.446733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.446733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.446733 (E_RNA) where: Base-Base interactions energy: -224.165 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.206 local terms energy: -132.075214 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -285.079822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.079822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.079822 (E_RNA) where: Base-Base interactions energy: -198.290 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.502 local terms energy: -86.287894 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -592.783761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783761 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.974 local terms energy: -165.450241 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -614.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206678 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -180.968 Base-Backbone interact. energy: 0.535 local terms energy: -185.257485 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -566.994677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994677 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.481 local terms energy: -170.192608 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -525.365802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365802 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -157.187 Base-Backbone interact. energy: 1.179 local terms energy: -156.700215 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -516.904814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904814 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.925 local terms energy: -148.517748 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -473.314174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.314174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.314174 (E_RNA) where: Base-Base interactions energy: -321.278 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.643 local terms energy: -151.392323 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -38.297 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -481.083818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.083818 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.970 local terms energy: -143.034832 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -33.036 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -481.908524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.908524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908524 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.627 local terms energy: -143.022133 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -362.767831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767831 (E_RNA) where: Base-Base interactions energy: -240.824 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.951 local terms energy: -120.993131 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -289.974548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974548 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.210 local terms energy: -99.601467 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.405830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405830 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -173.404 Base-Backbone interact. energy: -1.064 local terms energy: -167.221143 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -586.271805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271805 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.083 local terms energy: -184.942527 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -587.615970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615970 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -181.857 Base-Backbone interact. energy: -0.061 local terms energy: -167.993513 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -54.549 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -524.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472932 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.530 local terms energy: -157.816584 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -510.982828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.982828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982828 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.098 local terms energy: -160.904899 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -44.176 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -494.795650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.795650 (E_RNA) where: Base-Base interactions energy: -342.909 where: short stacking energy: -155.108 Base-Backbone interact. energy: 0.059 local terms energy: -151.944716 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.909 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: 153 Temperature: 1.200000 Total energy: -442.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.513621 (E_RNA) where: Base-Base interactions energy: -295.440 where: short stacking energy: -127.517 Base-Backbone interact. energy: 1.436 local terms energy: -148.510069 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -459.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.841235 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -126.638 Base-Backbone interact. energy: -1.772 local terms energy: -149.968168 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -367.187205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.187205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.187205 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.669 local terms energy: -123.620234 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -31.492 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: 153 Temperature: 1.350000 Total energy: -301.690340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.690340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.690340 (E_RNA) where: Base-Base interactions energy: -185.344 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.122 local terms energy: -116.224353 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -591.421738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421738 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -182.586 Base-Backbone interact. energy: -0.077 local terms energy: -180.356734 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -593.394768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394768 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -179.168 Base-Backbone interact. energy: -1.077 local terms energy: -163.202093 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.892877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892877 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -179.403 Base-Backbone interact. energy: -0.139 local terms energy: -174.528412 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -26.999 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -531.001733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.001733 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -155.240 Base-Backbone interact. energy: -1.040 local terms energy: -165.212260 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -524.212525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212525 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.343 local terms energy: -154.718152 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.397 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -493.335971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335971 (E_RNA) where: Base-Base interactions energy: -341.550 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.213 local terms energy: -151.573481 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -494.982171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.982171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.982171 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.809 local terms energy: -151.927571 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -405.782772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.782772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.782772 (E_RNA) where: Base-Base interactions energy: -285.176 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.981 local terms energy: -119.625029 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -297.860687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860687 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.971 local terms energy: -106.150876 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -13.969 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -311.041457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.041457 (E_RNA) where: Base-Base interactions energy: -198.687 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.978 local terms energy: -111.376585 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.646 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -594.735630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735630 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.453 local terms energy: -180.219214 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -610.733934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.733934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.733934 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.475 local terms energy: -184.585399 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -560.817179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.817179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.817179 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -146.599 Base-Backbone interact. energy: -1.695 local terms energy: -164.673026 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -37.159 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -539.696440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696440 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -155.975 Base-Backbone interact. energy: 0.424 local terms energy: -166.533262 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -519.149520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.149520 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.491 local terms energy: -153.151016 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -40.545 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -499.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793009 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.620 local terms energy: -156.088616 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.235 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -476.815288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.815288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815288 (E_RNA) where: Base-Base interactions energy: -332.492 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.385 local terms energy: -143.938216 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -28.696 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -438.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.245792 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -138.926 Base-Backbone interact. energy: 0.867 local terms energy: -133.328234 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -325.890846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.890846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.890846 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.660 local terms energy: -103.347046 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -2.494 tors. eta vs tors. theta energy: -15.099 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -293.965149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965149 (E_RNA) where: Base-Base interactions energy: -181.580 where: short stacking energy: -82.669 Base-Backbone interact. energy: 0.425 local terms energy: -112.810030 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -11.041 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -622.765664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.765664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.765664 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -186.887 Base-Backbone interact. energy: -0.288 local terms energy: -189.078698 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -586.670928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670928 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.665 local terms energy: -174.944798 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.308 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -553.771412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771412 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.624 local terms energy: -161.471779 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -536.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900649 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.282 local terms energy: -161.403356 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -520.995101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995101 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -157.966 Base-Backbone interact. energy: 0.100 local terms energy: -158.874958 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -44.356 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: 156 Temperature: 1.150000 Total energy: -504.787927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.787927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.787927 (E_RNA) where: Base-Base interactions energy: -346.192 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.805 local terms energy: -157.790639 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -37.512 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -468.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.076533 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -149.184 Base-Backbone interact. energy: -1.436 local terms energy: -134.237147 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -449.249445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.249445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.249445 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.347 local terms energy: -139.924623 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -310.143346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143346 (E_RNA) where: Base-Base interactions energy: -189.707 where: short stacking energy: -100.466 Base-Backbone interact. energy: 2.505 local terms energy: -122.941646 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -20.230 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -280.076312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.076312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.076312 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.430 local terms energy: -114.202197 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -8.532 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.813252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813252 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -180.045 Base-Backbone interact. energy: -0.310 local terms energy: -172.396259 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -566.612467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612467 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.207 local terms energy: -152.454450 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.621 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: 157 Temperature: 1.000000 Total energy: -576.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915196 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.139 local terms energy: -175.257131 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -533.024840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.024840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.024840 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.268 local terms energy: -164.462317 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -528.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.979924 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.743 local terms energy: -160.101038 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.744 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.867544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.867544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867544 (E_RNA) where: Base-Base interactions energy: -353.529 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.639 local terms energy: -157.699067 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.235 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -473.015597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015597 (E_RNA) where: Base-Base interactions energy: -329.220 where: short stacking energy: -134.193 Base-Backbone interact. energy: 0.377 local terms energy: -144.172291 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -31.699 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: 157 Temperature: 1.250000 Total energy: -452.829974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.829974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829974 (E_RNA) where: Base-Base interactions energy: -327.142 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.972 local terms energy: -124.715923 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -327.119730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.119730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.119730 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.206 local terms energy: -123.482679 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -301.508153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.508153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.508153 (E_RNA) where: Base-Base interactions energy: -184.334 where: short stacking energy: -83.931 Base-Backbone interact. energy: -1.906 local terms energy: -115.268994 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.223496 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -181.473 Base-Backbone interact. energy: -0.111 local terms energy: -169.793373 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -54.442 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: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -557.412883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.412883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412883 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -157.740 Base-Backbone interact. energy: -1.155 local terms energy: -164.551429 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -28.792 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -568.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773876 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.063 local terms energy: -166.919023 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.419 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -532.775950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775950 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.639 local terms energy: -159.364465 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -492.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552857 (E_RNA) where: Base-Base interactions energy: -330.213 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.163 local terms energy: -162.177108 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -509.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022566 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.034 local terms energy: -160.986770 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -485.037646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037646 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -158.187 Base-Backbone interact. energy: 0.068 local terms energy: -134.001890 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -449.732498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.732498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.732498 (E_RNA) where: Base-Base interactions energy: -307.016 where: short stacking energy: -124.288 Base-Backbone interact. energy: -1.353 local terms energy: -141.363205 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -373.561154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561154 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -125.309 Base-Backbone interact. energy: 0.278 local terms energy: -108.443361 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -289.517911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.517911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.517911 (E_RNA) where: Base-Base interactions energy: -192.407 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.665 local terms energy: -96.445981 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -14.633 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.197414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197414 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -175.319 Base-Backbone interact. energy: -1.444 local terms energy: -181.857585 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.784 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -580.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617293 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -181.898 Base-Backbone interact. energy: -0.291 local terms energy: -170.807461 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.072 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -543.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384203 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -152.025 Base-Backbone interact. energy: 0.702 local terms energy: -154.598652 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -534.921766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921766 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.114 local terms energy: -152.313911 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -498.903165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903165 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.843 local terms energy: -146.725922 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -41.299 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: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -505.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078946 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.492 local terms energy: -165.528294 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -42.085 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -484.678951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.678951 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.088 local terms energy: -145.032230 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -454.874620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.874620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874620 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -126.614 Base-Backbone interact. energy: -1.581 local terms energy: -135.888762 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -26.409 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -357.391972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.391972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.391972 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.359 local terms energy: -117.931505 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -16.656 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -310.056955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.056955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.056955 (E_RNA) where: Base-Base interactions energy: -193.765 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.810 local terms energy: -115.481389 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.328248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328248 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.134 local terms energy: -176.298316 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -571.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533509 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -177.321 Base-Backbone interact. energy: 0.306 local terms energy: -160.988258 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.102 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -554.588862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588862 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.541 local terms energy: -156.196141 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -36.021 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -529.911191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911191 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.152 local terms energy: -135.173661 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -38.731 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -522.165605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165605 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -158.177 Base-Backbone interact. energy: -1.388 local terms energy: -157.959353 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -40.489 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -495.384510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.384510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.384510 (E_RNA) where: Base-Base interactions energy: -343.974 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.421 local terms energy: -150.988920 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -445.786454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.786454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.786454 (E_RNA) where: Base-Base interactions energy: -301.659 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.725 local terms energy: -143.402316 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -452.641737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.641737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.641737 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.447 local terms energy: -118.782397 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -30.579 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: 160 Temperature: 1.300000 Total energy: -320.010089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010089 (E_RNA) where: Base-Base interactions energy: -194.267 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.203 local terms energy: -125.540366 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -344.039604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.039604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.039604 (E_RNA) where: Base-Base interactions energy: -226.610 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.325 local terms energy: -117.104430 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.749859 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.359 local terms energy: -182.643351 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -578.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213233 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.138 local terms energy: -169.933947 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.918 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -556.170584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.170584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170584 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.603 local terms energy: -162.992883 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -521.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346509 (E_RNA) where: Base-Base interactions energy: -358.452 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.387 local terms energy: -162.507520 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -527.103860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.103860 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -155.465 Base-Backbone interact. energy: -1.009 local terms energy: -142.870963 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -507.085278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085278 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -162.878 Base-Backbone interact. energy: 0.172 local terms energy: -148.903377 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -473.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587930 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.368 local terms energy: -156.941362 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -436.377848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.377848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.377848 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.235 local terms energy: -130.735733 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -27.055 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -319.917173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.917173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.917173 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -91.825 Base-Backbone interact. energy: 0.193 local terms energy: -123.442360 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -352.473077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473077 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.412 local terms energy: -130.014360 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -589.688581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688581 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -177.978 Base-Backbone interact. energy: -0.074 local terms energy: -167.633015 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.932270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932270 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.738 local terms energy: -168.149556 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -536.915304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915304 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.966 local terms energy: -163.142607 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.167 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -541.311742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311742 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -153.168 Base-Backbone interact. energy: -1.496 local terms energy: -154.308148 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -527.854142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.854142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854142 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.938 local terms energy: -148.653460 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -41.626 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: 162 Temperature: 1.150000 Total energy: -493.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964718 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.251 local terms energy: -162.137711 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -34.449 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -480.376414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376414 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.189 local terms energy: -130.720954 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -463.001948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.001948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.001948 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.746 local terms energy: -144.054980 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -361.767044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.767044 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -118.525 Base-Backbone interact. energy: 2.670 local terms energy: -105.276865 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -16.329 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -313.941856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.941856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.941856 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.347 local terms energy: -118.641085 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -599.120400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120400 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -187.046 Base-Backbone interact. energy: -0.080 local terms energy: -184.588093 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -600.763871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763871 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -174.675 Base-Backbone interact. energy: -1.338 local terms energy: -173.658058 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -524.515680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.515680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515680 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -168.799 Base-Backbone interact. energy: 1.816 local terms energy: -159.355425 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -41.606 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -542.814586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814586 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -163.477 Base-Backbone interact. energy: 0.667 local terms energy: -165.697545 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -533.313732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.313732 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -145.736 Base-Backbone interact. energy: -1.233 local terms energy: -151.411487 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -35.202 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: 163 Temperature: 1.150000 Total energy: -505.828767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828767 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.205 local terms energy: -136.290448 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -472.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570360 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -132.200 Base-Backbone interact. energy: 0.727 local terms energy: -144.529671 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -33.870 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -449.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722002 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.167 local terms energy: -135.672412 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.217 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -391.621949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.621949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.621949 (E_RNA) where: Base-Base interactions energy: -260.180 where: short stacking energy: -118.294 Base-Backbone interact. energy: -1.072 local terms energy: -130.370479 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -266.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.343249 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -75.737 Base-Backbone interact. energy: 0.213 local terms energy: -82.562044 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -5.515 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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -604.412023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412023 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -177.035 Base-Backbone interact. energy: -0.328 local terms energy: -170.663040 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -52.865 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -590.521268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521268 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -185.193 Base-Backbone interact. energy: -0.824 local terms energy: -182.317819 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -547.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368334 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.594 local terms energy: -159.653231 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -520.870191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870191 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.386 local terms energy: -162.999136 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -523.308043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.308043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.308043 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -159.313 Base-Backbone interact. energy: 0.712 local terms energy: -161.720968 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -515.775133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.775133 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.287 local terms energy: -146.598347 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -31.553 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -441.288056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.288056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.288056 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -131.119 Base-Backbone interact. energy: 0.672 local terms energy: -150.039727 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -32.438 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -442.087049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.087049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.087049 (E_RNA) where: Base-Base interactions energy: -309.265 where: short stacking energy: -125.440 Base-Backbone interact. energy: 0.282 local terms energy: -133.104368 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -19.067 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -375.284130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.284130 (E_RNA) where: Base-Base interactions energy: -238.371 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.368 local terms energy: -136.544811 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.998 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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -257.867153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.867153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.867153 (E_RNA) where: Base-Base interactions energy: -150.603 where: short stacking energy: -96.425 Base-Backbone interact. energy: -1.047 local terms energy: -106.217696 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -603.630771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630771 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.017 local terms energy: -167.319111 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -589.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945709 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.332 local terms energy: -181.009228 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -24.991 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -548.317360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317360 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.509 local terms energy: -164.995197 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.663 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -517.449569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449569 (E_RNA) where: Base-Base interactions energy: -354.130 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.714 local terms energy: -162.606284 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -533.373783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.373783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373783 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.442 local terms energy: -164.055157 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -503.903900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.903900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.903900 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -150.016 Base-Backbone interact. energy: -2.010 local terms energy: -140.345796 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -33.709 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -459.387031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.387031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387031 (E_RNA) where: Base-Base interactions energy: -319.122 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.986 local terms energy: -139.278532 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -23.834 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -474.224208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.224208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.224208 (E_RNA) where: Base-Base interactions energy: -333.486 where: short stacking energy: -138.597 Base-Backbone interact. energy: -1.075 local terms energy: -139.663416 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -371.142078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.142078 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.349 local terms energy: -120.017295 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -17.476 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -218.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.138990 (E_RNA) where: Base-Base interactions energy: -121.547 where: short stacking energy: -62.678 Base-Backbone interact. energy: -1.783 local terms energy: -94.809184 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.601359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601359 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -186.271 Base-Backbone interact. energy: -0.281 local terms energy: -170.936483 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -574.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844061 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -176.811 Base-Backbone interact. energy: -1.213 local terms energy: -170.585517 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -556.294324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.294324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.294324 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -173.850 Base-Backbone interact. energy: -1.066 local terms energy: -162.652906 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -523.404949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.404949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404949 (E_RNA) where: Base-Base interactions energy: -366.592 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.342 local terms energy: -156.470556 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -504.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649959 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -156.902 Base-Backbone interact. energy: 0.138 local terms energy: -146.123812 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.964 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -520.182978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.182978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.182978 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.904 local terms energy: -143.688950 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -29.754 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -514.772478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.772478 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.182 local terms energy: -142.213525 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -35.574 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -441.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.473507 (E_RNA) where: Base-Base interactions energy: -306.436 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.151 local terms energy: -134.886715 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.911 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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -411.810356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.810356 (E_RNA) where: Base-Base interactions energy: -276.639 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.989 local terms energy: -134.182702 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -161.226382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.226382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.226382 (E_RNA) where: Base-Base interactions energy: -69.260 where: short stacking energy: -54.684 Base-Backbone interact. energy: 3.834 local terms energy: -95.800551 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -615.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.318295 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -186.126 Base-Backbone interact. energy: -0.001 local terms energy: -179.180618 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -566.869111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869111 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -178.659 Base-Backbone interact. energy: -1.289 local terms energy: -172.348589 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.307246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307246 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -178.111 Base-Backbone interact. energy: -1.898 local terms energy: -173.001310 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -530.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375064 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.419 local terms energy: -168.605006 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -520.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200185 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -157.991 Base-Backbone interact. energy: -1.861 local terms energy: -155.433828 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -42.423 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -536.554305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554305 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.443 local terms energy: -153.420960 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -37.237 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -506.284184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.284184 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -142.851 Base-Backbone interact. energy: -1.064 local terms energy: -141.353122 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.137 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -381.716621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716621 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.465 local terms energy: -119.769707 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -413.574616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.574616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.574616 (E_RNA) where: Base-Base interactions energy: -298.891 where: short stacking energy: -113.633 Base-Backbone interact. energy: 0.428 local terms energy: -115.112219 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -25.666 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -154.616467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.616467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.616467 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.197 local terms energy: -93.346072 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.498690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498690 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.383 local terms energy: -180.880601 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -24.830 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -578.128017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128017 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -167.446 Base-Backbone interact. energy: 0.151 local terms energy: -172.357132 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -26.594 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -567.761162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.761162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761162 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -171.808 Base-Backbone interact. energy: -1.143 local terms energy: -173.737554 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -514.318672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318672 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.727 local terms energy: -164.964011 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.339 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -537.861750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.861750 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.348 local terms energy: -156.976864 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -513.790694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.790694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790694 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.820 local terms energy: -161.497565 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -44.137 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -492.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505887 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -149.491 Base-Backbone interact. energy: -2.742 local terms energy: -135.198699 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -368.545853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545853 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.402 local terms energy: -112.476122 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -411.543590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.543590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.543590 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -115.213 Base-Backbone interact. energy: 2.546 local terms energy: -122.647087 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -203.334772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334772 (E_RNA) where: Base-Base interactions energy: -92.285 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.701 local terms energy: -110.348527 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.205165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.205165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.205165 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.003 local terms energy: -183.345202 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -587.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893692 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -189.732 Base-Backbone interact. energy: -0.014 local terms energy: -173.316842 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.392 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -556.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894555 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.510 local terms energy: -153.803980 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.933 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -559.024289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024289 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.169 local terms energy: -167.258741 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -511.516427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516427 (E_RNA) where: Base-Base interactions energy: -352.008 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.404 local terms energy: -159.104538 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -47.134 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -493.727263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.727263 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.786 local terms energy: -151.643400 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -450.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.480136 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -130.873 Base-Backbone interact. energy: 0.665 local terms energy: -136.649906 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -351.063615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.063615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.063615 (E_RNA) where: Base-Base interactions energy: -241.074 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.556 local terms energy: -109.433384 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -11.547 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -415.396434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.396434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.396434 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -112.422 Base-Backbone interact. energy: 1.793 local terms energy: -115.935757 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -29.021 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -181.627233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.627233 (E_RNA) where: Base-Base interactions energy: -82.825 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.482 local terms energy: -98.319792 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -618.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.017111 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -183.857 Base-Backbone interact. energy: -0.988 local terms energy: -186.979871 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -569.425446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425446 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.422 local terms energy: -171.374122 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -544.801402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801402 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.455 local terms energy: -164.514786 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -44.566 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -548.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256635 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.902 local terms energy: -164.224432 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -505.035646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.035646 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.241 local terms energy: -152.199353 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -44.475 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -513.670554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670554 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.181 local terms energy: -156.783931 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -385.574970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.574970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.574970 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.087 local terms energy: -127.917679 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -18.700 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -455.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.500204 (E_RNA) where: Base-Base interactions energy: -322.239 where: short stacking energy: -124.791 Base-Backbone interact. energy: 0.023 local terms energy: -133.284586 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -23.560 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -422.412241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.412241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.412241 (E_RNA) where: Base-Base interactions energy: -298.805 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.310 local terms energy: -123.297504 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -23.788 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -165.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.434080 (E_RNA) where: Base-Base interactions energy: -63.193 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.471 local terms energy: -101.770240 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -617.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.891989 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.040 local terms energy: -186.476230 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -555.454125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454125 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -164.229 Base-Backbone interact. energy: -1.230 local terms energy: -156.527841 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.883446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883446 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.431 local terms energy: -172.461162 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -556.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.033704 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.257 local terms energy: -152.295219 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -484.840489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.840489 (E_RNA) where: Base-Base interactions energy: -330.817 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.505 local terms energy: -153.518439 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.310 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: -489.978117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.978117 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.238 local terms energy: -150.681028 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -382.037804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037804 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -119.458 Base-Backbone interact. energy: -1.587 local terms energy: -123.335387 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -464.119979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.119979 (E_RNA) where: Base-Base interactions energy: -307.944 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.075 local terms energy: -156.100791 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -30.238 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -419.837810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837810 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -130.547 Base-Backbone interact. energy: 0.936 local terms energy: -116.834091 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -19.903 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -168.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.165827 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.246 local terms energy: -99.673918 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -620.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.412679 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -179.440 Base-Backbone interact. energy: 0.085 local terms energy: -182.940591 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -565.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918607 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -181.238 Base-Backbone interact. energy: -1.154 local terms energy: -159.839135 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -44.838 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -561.766031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766031 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -163.052 Base-Backbone interact. energy: -1.292 local terms energy: -165.605959 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -557.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301752 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -176.322 Base-Backbone interact. energy: 0.596 local terms energy: -159.188081 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.895 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -529.655525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655525 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.041 local terms energy: -165.346635 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -497.457968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457968 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -159.506 Base-Backbone interact. energy: -1.307 local terms energy: -147.438880 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -42.878 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -467.347879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.347879 (E_RNA) where: Base-Base interactions energy: -326.269 where: short stacking energy: -124.615 Base-Backbone interact. energy: -0.189 local terms energy: -140.889681 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -380.074480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074480 (E_RNA) where: Base-Base interactions energy: -256.434 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.423 local terms energy: -123.217482 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -399.091777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.091777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.091777 (E_RNA) where: Base-Base interactions energy: -271.364 where: short stacking energy: -110.014 Base-Backbone interact. energy: -1.282 local terms energy: -126.446384 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -174.641289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.641289 (E_RNA) where: Base-Base interactions energy: -77.574 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.031 local terms energy: -97.036666 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -616.381953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.381953 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -177.868 Base-Backbone interact. energy: -0.049 local terms energy: -173.325053 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -587.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.693163 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -179.195 Base-Backbone interact. energy: 0.097 local terms energy: -167.829203 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -548.039794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.039794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039794 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.586 local terms energy: -151.172219 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -558.568559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568559 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.029 local terms energy: -170.192452 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -44.904 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -526.510595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.510595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510595 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.799 local terms energy: -149.486070 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -510.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529020 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.337 local terms energy: -145.876793 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -42.693 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -452.443517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.443517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.443517 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -125.679 Base-Backbone interact. energy: 2.049 local terms energy: -144.466070 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -416.871493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871493 (E_RNA) where: Base-Base interactions energy: -287.313 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.971 local terms energy: -128.587674 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -368.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283259 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.866 local terms energy: -129.298220 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -164.287107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.287107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.287107 (E_RNA) where: Base-Base interactions energy: -56.600 where: short stacking energy: -52.728 Base-Backbone interact. energy: 0.734 local terms energy: -108.421228 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -618.015170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.015170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015170 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -178.138 Base-Backbone interact. energy: -1.175 local terms energy: -191.571640 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -577.298166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298166 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.441 local terms energy: -166.937340 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -560.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589043 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.159 local terms energy: -163.095932 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -542.637824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637824 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.278 local terms energy: -162.062046 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.578 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -524.823652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823652 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -159.819 Base-Backbone interact. energy: 0.283 local terms energy: -166.147423 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.059 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -507.805602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.805602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.805602 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -157.525 Base-Backbone interact. energy: 1.013 local terms energy: -153.118453 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -461.749031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.749031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.749031 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.678 local terms energy: -135.700532 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -378.840145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.840145 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -103.199 Base-Backbone interact. energy: 0.331 local terms energy: -123.606994 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -22.823 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: 174 Temperature: 1.300000 Total energy: -349.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202846 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.848 local terms energy: -123.466381 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -17.149 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -161.525716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.525716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525716 (E_RNA) where: Base-Base interactions energy: -67.674 where: short stacking energy: -53.048 Base-Backbone interact. energy: 0.768 local terms energy: -94.620368 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -10.685 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -617.493550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.493550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.493550 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.442 local terms energy: -182.154397 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -580.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871526 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.471 local terms energy: -175.624167 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.475701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475701 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.157 local terms energy: -173.213177 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.710 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -559.855196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855196 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.139 local terms energy: -174.268022 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.285 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -517.552753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552753 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.252 local terms energy: -154.298318 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -482.153377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.153377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.153377 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -139.683 Base-Backbone interact. energy: 0.351 local terms energy: -140.364259 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.635 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -479.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626787 (E_RNA) where: Base-Base interactions energy: -324.373 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.621 local terms energy: -154.633204 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -358.255241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.255241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.255241 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.140 local terms energy: -127.040876 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -414.354906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.354906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.354906 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.552 local terms energy: -127.285519 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.410 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -152.402893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.402893 (E_RNA) where: Base-Base interactions energy: -49.088 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.715 local terms energy: -102.600301 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: 5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -620.891579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.891579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.891579 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -184.324 Base-Backbone interact. energy: 0.942 local terms energy: -180.067243 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -23.395 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -582.925003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925003 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.238 local terms energy: -180.148672 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.979 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -580.074535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074535 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -180.767 Base-Backbone interact. energy: 0.107 local terms energy: -179.125342 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -565.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572248 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.074 local terms energy: -177.236116 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -46.210 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -511.843487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.843487 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.219 local terms energy: -151.124623 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -42.358 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -471.889298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889298 (E_RNA) where: Base-Base interactions energy: -311.273 where: short stacking energy: -130.701 Base-Backbone interact. energy: -1.011 local terms energy: -159.605259 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -484.889141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.889141 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.458 local terms energy: -139.701453 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -38.647 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -358.366682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.366682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.366682 (E_RNA) where: Base-Base interactions energy: -241.866 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.915 local terms energy: -115.585610 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -388.045003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.045003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045003 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.666 local terms energy: -116.849445 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -162.976058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976058 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -58.990 Base-Backbone interact. energy: 0.414 local terms energy: -100.044450 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -11.246 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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.567399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.567399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567399 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -192.664 Base-Backbone interact. energy: 1.252 local terms energy: -177.988947 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -574.999685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999685 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -183.893 Base-Backbone interact. energy: -0.221 local terms energy: -175.583349 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -561.334848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334848 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.079 local terms energy: -159.355580 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.399 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -567.487976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487976 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -179.199 Base-Backbone interact. energy: -0.128 local terms energy: -161.131273 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953851 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.162 local terms energy: -146.506095 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.433 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: 177 Temperature: 1.150000 Total energy: -491.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.467930 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -151.556 Base-Backbone interact. energy: 0.146 local terms energy: -145.640712 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.048 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -465.260344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.260344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.260344 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.379 local terms energy: -147.479319 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -33.967 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -388.588729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.588729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588729 (E_RNA) where: Base-Base interactions energy: -271.763 where: short stacking energy: -121.614 Base-Backbone interact. energy: 0.543 local terms energy: -117.369134 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -17.497 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -369.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.266985 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -112.949 Base-Backbone interact. energy: 0.295 local terms energy: -115.196140 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -151.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.159361 (E_RNA) where: Base-Base interactions energy: -61.083 where: short stacking energy: -51.187 Base-Backbone interact. energy: 4.559 local terms energy: -94.634770 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: 0.596 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -586.906264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906264 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.291 local terms energy: -178.351299 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.238 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246005 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.805 local terms energy: -182.550570 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -54.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -576.846862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846862 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -178.768 Base-Backbone interact. energy: 0.651 local terms energy: -165.298924 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -560.766057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766057 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.770 local terms energy: -161.901161 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -506.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278612 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.154 local terms energy: -144.444482 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -502.270248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.270248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.270248 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.080 local terms energy: -163.230879 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -45.649 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: 178 Temperature: 1.200000 Total energy: -455.692257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.692257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.692257 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.449 local terms energy: -132.624687 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -403.973336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.973336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.973336 (E_RNA) where: Base-Base interactions energy: -275.865 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.576 local terms energy: -127.532170 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -358.886951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.886951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886951 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -105.326 Base-Backbone interact. energy: 2.281 local terms energy: -121.293017 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -161.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.231667 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -53.178 Base-Backbone interact. energy: 0.399 local terms energy: -85.287191 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -21.351 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: 179 Temperature: 0.900000 Total energy: -583.064861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064861 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.392 local terms energy: -180.508031 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -619.994366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.994366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.994366 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.753 local terms energy: -183.330754 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -557.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185978 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.320 local terms energy: -165.452849 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -566.210661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210661 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.477 local terms energy: -166.828161 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.271 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -511.575060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.575060 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.480 local terms energy: -166.086011 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -40.381 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -468.751866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.751866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.751866 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.267 local terms energy: -141.807542 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -32.351 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -483.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931834 (E_RNA) where: Base-Base interactions energy: -343.341 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.368 local terms energy: -140.223401 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -390.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.617424 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.642 local terms energy: -128.356588 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -382.385607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.385607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385607 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.279 local terms energy: -126.842634 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -24.613 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -172.259774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259774 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -57.932 Base-Backbone interact. energy: -1.943 local terms energy: -98.112125 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -614.585508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585508 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.016 local terms energy: -182.077582 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -23.005 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -576.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839912 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.793 local terms energy: -172.709982 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -576.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732115 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.442 local terms energy: -176.092001 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.155 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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.387315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387315 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.180 local terms energy: -171.758266 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -481.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.474549 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -162.510 Base-Backbone interact. energy: -2.319 local terms energy: -154.886262 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -491.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837026 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -148.447 Base-Backbone interact. energy: -1.659 local terms energy: -149.026631 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -482.144965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144965 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.471 local terms energy: -137.797617 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -419.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.753507 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.587 local terms energy: -128.598690 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -376.714144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.714144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.714144 (E_RNA) where: Base-Base interactions energy: -248.045 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.966 local terms energy: -127.703093 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -23.760 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: 180 Temperature: 1.350000 Total energy: -168.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.588222 (E_RNA) where: Base-Base interactions energy: -85.678 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.478 local terms energy: -82.432311 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -620.653522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.653522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.653522 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -178.361 Base-Backbone interact. energy: -0.581 local terms energy: -187.014658 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -54.698 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -555.707646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707646 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -163.454 Base-Backbone interact. energy: -1.048 local terms energy: -155.280900 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -576.065465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065465 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.308 local terms energy: -169.876666 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.169 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -564.094617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.094617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094617 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -161.947 Base-Backbone interact. energy: 0.720 local terms energy: -165.532770 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -25.281 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -475.078383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.078383 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.078 local terms energy: -153.539275 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -497.749471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.749471 (E_RNA) where: Base-Base interactions energy: -347.780 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.184 local terms energy: -149.784750 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -483.550044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.550044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.550044 (E_RNA) where: Base-Base interactions energy: -330.670 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.078 local terms energy: -152.801761 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -405.300145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.300145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.300145 (E_RNA) where: Base-Base interactions energy: -281.576 where: short stacking energy: -124.121 Base-Backbone interact. energy: -0.746 local terms energy: -122.977330 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -369.505524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.505524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.505524 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.636 local terms energy: -100.439494 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -163.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294659 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.331 local terms energy: -97.571277 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -610.587972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.587972 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -180.343 Base-Backbone interact. energy: -0.033 local terms energy: -179.064349 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.859 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: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -552.466886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466886 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.195 local terms energy: -159.504324 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -560.936370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936370 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.076 local terms energy: -172.765379 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -24.208 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: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -566.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175927 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.116 local terms energy: -168.440007 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -44.041 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -512.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.568094 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.547 local terms energy: -150.177202 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -483.206750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206750 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.446 local terms energy: -150.407756 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -40.045 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -498.830791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830791 (E_RNA) where: Base-Base interactions energy: -346.711 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.303 local terms energy: -151.816679 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -44.104 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -403.111568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.111568 (E_RNA) where: Base-Base interactions energy: -273.143 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.238 local terms energy: -129.730042 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -359.340583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340583 (E_RNA) where: Base-Base interactions energy: -243.099 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.424 local terms energy: -115.817305 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -19.074 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -170.872168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.872168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.872168 (E_RNA) where: Base-Base interactions energy: -61.314 where: short stacking energy: -61.314 Base-Backbone interact. energy: -0.225 local terms energy: -109.333053 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -5.627 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -617.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709417 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -187.037 Base-Backbone interact. energy: -0.916 local terms energy: -182.824458 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -56.188 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: 183 Temperature: 0.950000 Total energy: -567.594200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594200 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -174.180 Base-Backbone interact. energy: -1.387 local terms energy: -162.933568 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.799367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799367 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -183.083 Base-Backbone interact. energy: -0.908 local terms energy: -163.765295 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -559.656351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656351 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.239 local terms energy: -170.202946 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -516.031692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031692 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -160.674 Base-Backbone interact. energy: -1.107 local terms energy: -156.228128 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -45.483 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -501.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261795 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.077 local terms energy: -149.922135 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.122 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -456.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.488257 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.672 local terms energy: -133.389589 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -424.640101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.640101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.640101 (E_RNA) where: Base-Base interactions energy: -293.626 where: short stacking energy: -124.827 Base-Backbone interact. energy: -0.886 local terms energy: -130.127683 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -357.492503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.492503 (E_RNA) where: Base-Base interactions energy: -226.612 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.910 local terms energy: -129.970542 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -157.899602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.899602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.899602 (E_RNA) where: Base-Base interactions energy: -47.552 where: short stacking energy: -45.654 Base-Backbone interact. energy: 1.541 local terms energy: -111.888607 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -10.179 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -623.883303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.883303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.883303 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.489 local terms energy: -188.787747 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -567.291844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291844 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.586 local terms energy: -167.688033 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -563.682901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682901 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.955 local terms energy: -161.754714 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -562.313565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313565 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.398 local terms energy: -173.726620 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -27.190 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -511.440416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.440416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440416 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.043 local terms energy: -144.917369 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -492.966249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966249 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -147.304 Base-Backbone interact. energy: 0.846 local terms energy: -148.693605 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.596 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -459.096053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.096053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096053 (E_RNA) where: Base-Base interactions energy: -328.592 where: short stacking energy: -132.922 Base-Backbone interact. energy: 4.399 local terms energy: -134.902714 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -432.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.344020 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.070 local terms energy: -135.612108 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -14.236 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -342.187427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.187427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.187427 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.812 local terms energy: -122.927473 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -244.149414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.149414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.149414 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -85.769 Base-Backbone interact. energy: 2.476 local terms energy: -101.928419 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -6.950 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -611.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894043 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.294 local terms energy: -184.716069 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -570.590641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590641 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.235 local terms energy: -161.311128 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.182 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -538.231202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.231202 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.770 local terms energy: -168.218439 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -555.771699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771699 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.820 local terms energy: -173.984064 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -47.787 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -534.226310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.226310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226310 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.077 local terms energy: -154.924898 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -426.475362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.475362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.475362 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -128.928 Base-Backbone interact. energy: -1.684 local terms energy: -139.743942 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -31.600 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: 185 Temperature: 1.200000 Total energy: -480.596107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.596107 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.958 local terms energy: -138.378918 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -435.719990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.719990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.719990 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -124.611 Base-Backbone interact. energy: -1.061 local terms energy: -140.185510 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -382.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.775582 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.485 local terms energy: -128.795937 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -265.026204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.026204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.026204 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.324 local terms energy: -106.115796 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -621.000724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.000724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000724 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.563 local terms energy: -185.888929 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -578.224610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224610 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.417 local terms energy: -171.900392 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -576.033028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033028 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.004 local terms energy: -166.799524 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -533.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401872 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.475 local terms energy: -147.161476 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -525.029243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.029243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029243 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.832 local terms energy: -155.980177 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -443.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.912299 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.403 local terms energy: -158.682194 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -493.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.917438 (E_RNA) where: Base-Base interactions energy: -338.372 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.319 local terms energy: -155.225643 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -432.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.923442 (E_RNA) where: Base-Base interactions energy: -288.377 where: short stacking energy: -130.593 Base-Backbone interact. energy: 2.218 local terms energy: -146.764390 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.019 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -374.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.159598 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -124.596 Base-Backbone interact. energy: -1.501 local terms energy: -114.893687 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -311.110277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.110277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.110277 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.255 local terms energy: -126.631603 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -18.144 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -613.822584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822584 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -179.259 Base-Backbone interact. energy: 0.647 local terms energy: -184.535649 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -589.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010164 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -179.687 Base-Backbone interact. energy: -1.481 local terms energy: -183.342823 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.557 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -553.128259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128259 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.105 local terms energy: -162.844141 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -531.861186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861186 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -150.651 Base-Backbone interact. energy: -1.058 local terms energy: -162.218359 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -38.179 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -520.651971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651971 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.661 local terms energy: -158.939609 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -510.301033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.301033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.301033 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.074 local terms energy: -155.762555 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.764 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -430.044567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.044567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044567 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -128.804 Base-Backbone interact. energy: 0.225 local terms energy: -145.920927 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -417.850344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.850344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.850344 (E_RNA) where: Base-Base interactions energy: -283.645 where: short stacking energy: -136.517 Base-Backbone interact. energy: 1.234 local terms energy: -135.438574 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -38.126 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -375.427927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.427927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427927 (E_RNA) where: Base-Base interactions energy: -256.456 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.312 local terms energy: -118.659564 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -8.986 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -303.116139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.116139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.116139 (E_RNA) where: Base-Base interactions energy: -189.516 where: short stacking energy: -89.607 Base-Backbone interact. energy: 4.106 local terms energy: -117.706137 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -617.423888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.423888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.423888 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.144 local terms energy: -178.256491 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -21.676 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -585.911156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911156 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -181.258 Base-Backbone interact. energy: -1.855 local terms energy: -165.443505 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -544.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045659 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.683 local terms energy: -161.806292 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -40.422 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -554.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332450 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.584 local terms energy: -166.510086 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -517.683588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.683588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683588 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -158.053 Base-Backbone interact. energy: 1.496 local terms energy: -151.263922 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -36.310 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: 188 Temperature: 1.150000 Total energy: -488.780608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.780608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.780608 (E_RNA) where: Base-Base interactions energy: -333.676 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.154 local terms energy: -154.950578 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -424.046910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.046910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.046910 (E_RNA) where: Base-Base interactions energy: -290.276 where: short stacking energy: -132.903 Base-Backbone interact. energy: -2.032 local terms energy: -131.739417 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -31.932 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -414.105397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.105397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.105397 (E_RNA) where: Base-Base interactions energy: -285.575 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.637 local terms energy: -127.893625 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -26.053 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -367.462702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462702 (E_RNA) where: Base-Base interactions energy: -245.865 where: short stacking energy: -109.413 Base-Backbone interact. energy: 2.814 local terms energy: -124.411348 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -278.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.918046 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.607 local terms energy: -107.949999 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -21.573 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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -621.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.672163 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.774 local terms energy: -183.364815 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -582.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189239 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.471 local terms energy: -172.068844 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -45.775 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: 189 Temperature: 1.000000 Total energy: -535.134164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134164 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.611 local terms energy: -154.515179 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -40.937 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -559.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832382 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -160.535 Base-Backbone interact. energy: -1.046 local terms energy: -162.035341 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -510.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.843209 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -158.550 Base-Backbone interact. energy: 0.225 local terms energy: -152.785293 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -42.634 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -483.314319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314319 (E_RNA) where: Base-Base interactions energy: -320.661 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.057 local terms energy: -162.595898 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -474.522864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.522864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522864 (E_RNA) where: Base-Base interactions energy: -327.734 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.577 local terms energy: -146.212420 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -32.517 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: 189 Temperature: 1.250000 Total energy: -382.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.742176 (E_RNA) where: Base-Base interactions energy: -248.056 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.572 local terms energy: -134.114199 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -390.861954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861954 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -106.232 Base-Backbone interact. energy: 0.268 local terms energy: -132.530345 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -297.013967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.013967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.013967 (E_RNA) where: Base-Base interactions energy: -183.294 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.662 local terms energy: -113.057245 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.445268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445268 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -183.155 Base-Backbone interact. energy: -0.191 local terms energy: -178.644353 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -567.686831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686831 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -179.974 Base-Backbone interact. energy: 0.113 local terms energy: -174.839364 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -45.256 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -580.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739365 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.242 local terms energy: -173.062527 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -527.215229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215229 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.226 local terms energy: -152.918061 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -502.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389124 (E_RNA) where: Base-Base interactions energy: -337.518 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.910 local terms energy: -163.961808 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -38.571 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -517.182292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182292 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -160.594 Base-Backbone interact. energy: -1.416 local terms energy: -155.649441 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.316 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -471.763988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.763988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.763988 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -141.748 Base-Backbone interact. energy: 0.517 local terms energy: -137.485695 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -39.373 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -368.751544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.751544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.751544 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.988 local terms energy: -126.010807 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -410.882685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.882685 (E_RNA) where: Base-Base interactions energy: -287.481 where: short stacking energy: -111.026 Base-Backbone interact. energy: 1.285 local terms energy: -124.686501 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -268.572427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.572427 (E_RNA) where: Base-Base interactions energy: -155.558 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.674 local terms energy: -112.340621 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -9.792 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -616.724924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.724924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724924 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -185.189 Base-Backbone interact. energy: -0.498 local terms energy: -186.364779 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.635571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635571 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -179.430 Base-Backbone interact. energy: -0.031 local terms energy: -169.898214 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -45.010 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -576.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174204 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.209 local terms energy: -170.518101 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -46.230 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -538.847960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847960 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.238 local terms energy: -157.377264 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -510.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317467 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.134 local terms energy: -157.483482 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -44.016 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -511.119562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.119562 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -151.147 Base-Backbone interact. energy: -1.151 local terms energy: -162.293507 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -470.886569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886569 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.102 local terms energy: -133.676753 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -417.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.753706 (E_RNA) where: Base-Base interactions energy: -290.010 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.944 local terms energy: -126.799262 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -27.450 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: 191 Temperature: 1.300000 Total energy: -371.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955359 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.166 local terms energy: -137.106253 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -15.375 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -307.384044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.384044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384044 (E_RNA) where: Base-Base interactions energy: -193.773 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.242 local terms energy: -113.369723 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -18.050 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -617.530512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.530512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.530512 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -192.379 Base-Backbone interact. energy: -0.626 local terms energy: -173.904367 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -592.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102527 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.226 local terms energy: -170.583320 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.863 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -571.081974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081974 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.394 local terms energy: -174.091804 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -550.322736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.322736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.322736 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -162.974 Base-Backbone interact. energy: 1.337 local terms energy: -161.786742 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -525.158724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.158724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.158724 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -166.655 Base-Backbone interact. energy: 0.152 local terms energy: -156.895890 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -497.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106819 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.570 local terms energy: -154.173486 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -484.160801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.160801 (E_RNA) where: Base-Base interactions energy: -338.509 where: short stacking energy: -155.317 Base-Backbone interact. energy: 0.627 local terms energy: -146.278461 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -41.058 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -421.659605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.659605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.659605 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -135.800 Base-Backbone interact. energy: 2.153 local terms energy: -116.240110 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -27.781 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -352.711857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.711857 (E_RNA) where: Base-Base interactions energy: -226.404 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.839 local terms energy: -125.469607 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -11.883 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -294.758115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.758115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758115 (E_RNA) where: Base-Base interactions energy: -181.347 where: short stacking energy: -95.279 Base-Backbone interact. energy: 0.479 local terms energy: -113.890216 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -17.431 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -624.564445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.564445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.564445 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -187.984 Base-Backbone interact. energy: -0.565 local terms energy: -191.867656 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -583.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987697 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.416 local terms energy: -176.838632 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -572.644872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644872 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.642 local terms energy: -166.803402 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -533.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941677 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -159.390 Base-Backbone interact. energy: 0.364 local terms energy: -153.649945 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -512.494337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494337 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.266 local terms energy: -155.617088 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.222 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -506.808446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.808446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.808446 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.043 local terms energy: -155.030497 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -471.798730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798730 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.292 local terms energy: -149.637923 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.952 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -409.092408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.092408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.092408 (E_RNA) where: Base-Base interactions energy: -292.082 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.764 local terms energy: -116.247168 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -346.344830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.344830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.344830 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.099 local terms energy: -124.548221 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -13.858 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -284.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.593793 (E_RNA) where: Base-Base interactions energy: -183.884 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.807 local terms energy: -99.902123 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -586.222856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222856 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.645 local terms energy: -167.063273 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.691 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.689687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689687 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -187.656 Base-Backbone interact. energy: -0.024 local terms energy: -170.037260 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -56.078 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -570.822138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822138 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.338 local terms energy: -173.622182 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.241 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -547.252612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252612 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -153.841 Base-Backbone interact. energy: -2.303 local terms energy: -159.216588 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -545.653604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653604 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.109 local terms energy: -161.000988 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -494.222030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.222030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222030 (E_RNA) where: Base-Base interactions energy: -353.332 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.054 local terms energy: -140.835237 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -40.162 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: 194 Temperature: 1.200000 Total energy: -482.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.464335 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -149.098 Base-Backbone interact. energy: 0.045 local terms energy: -151.122995 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -33.841 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -390.980832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980832 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -112.916 Base-Backbone interact. energy: 0.260 local terms energy: -120.628058 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -318.669509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.669509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.669509 (E_RNA) where: Base-Base interactions energy: -178.005 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.517 local terms energy: -140.148224 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -343.724104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724104 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.213 local terms energy: -123.931885 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.475990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475990 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.366 local terms energy: -172.785854 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -616.288190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.288190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288190 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -180.525 Base-Backbone interact. energy: -0.059 local terms energy: -186.834580 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -57.319 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -588.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001200 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -177.204 Base-Backbone interact. energy: -1.310 local terms energy: -172.913669 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -559.357080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357080 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -173.893 Base-Backbone interact. energy: -1.059 local terms energy: -169.450384 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.547 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -547.982209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982209 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -174.499 Base-Backbone interact. energy: -1.277 local terms energy: -153.838400 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.536 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -509.517650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.517650 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -152.930 Base-Backbone interact. energy: -1.559 local terms energy: -158.719143 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -472.053757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.053757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.053757 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.209 local terms energy: -140.434081 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -33.323 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -397.855058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.855058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855058 (E_RNA) where: Base-Base interactions energy: -267.811 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.261 local terms energy: -129.783621 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -317.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196236 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.965 local terms energy: -108.397693 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.134 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -362.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.267465 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -98.682 Base-Backbone interact. energy: 0.083 local terms energy: -122.693511 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -23.049 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -617.465774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.465774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.465774 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.249 local terms energy: -195.642946 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -573.260848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260848 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.356 local terms energy: -154.493830 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -42.765 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -571.898488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898488 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.182 local terms energy: -161.737876 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -553.306111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.306111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306111 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -164.747 Base-Backbone interact. energy: 0.029 local terms energy: -167.447954 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.577 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -533.618488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618488 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.350 local terms energy: -166.273483 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -485.891429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.891429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891429 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.243 local terms energy: -148.979479 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -434.181323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.181323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.181323 (E_RNA) where: Base-Base interactions energy: -298.181 where: short stacking energy: -125.876 Base-Backbone interact. energy: 0.934 local terms energy: -136.934177 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -407.432245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.432245 (E_RNA) where: Base-Base interactions energy: -278.567 where: short stacking energy: -117.737 Base-Backbone interact. energy: 0.173 local terms energy: -129.038572 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -26.473 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -347.202437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.202437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.202437 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.274 local terms energy: -109.835640 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.349 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -306.662148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.662148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.662148 (E_RNA) where: Base-Base interactions energy: -190.575 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.944 local terms energy: -115.143371 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -17.407 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -619.653514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.653514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653514 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -185.560 Base-Backbone interact. energy: -1.664 local terms energy: -187.420842 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -571.852298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852298 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.772 local terms energy: -164.685300 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -563.272048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272048 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.564 local terms energy: -160.528848 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -553.671674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671674 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.705 local terms energy: -155.337451 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -546.080363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080363 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.455 local terms energy: -157.033144 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -472.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.697939 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -148.950 Base-Backbone interact. energy: 0.473 local terms energy: -141.503762 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -401.757435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.757435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.757435 (E_RNA) where: Base-Base interactions energy: -270.315 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.158 local terms energy: -131.284075 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -22.079 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -407.203894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.203894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.203894 (E_RNA) where: Base-Base interactions energy: -272.763 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.685 local terms energy: -133.756224 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.429 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -368.613474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613474 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.367 local terms energy: -116.169825 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -3.547 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -272.311648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.311648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.311648 (E_RNA) where: Base-Base interactions energy: -160.955 where: short stacking energy: -80.712 Base-Backbone interact. energy: -1.400 local terms energy: -109.956426 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -9.583 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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -616.671378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.671378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671378 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -184.235 Base-Backbone interact. energy: -0.423 local terms energy: -177.623266 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -52.051 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -577.096675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096675 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -159.613 Base-Backbone interact. energy: 0.109 local terms energy: -171.946180 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -576.115584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115584 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.615 local terms energy: -170.945321 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -561.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861513 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -168.137 Base-Backbone interact. energy: -1.292 local terms energy: -176.558536 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -511.614082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614082 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.368 local terms energy: -148.242456 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -477.726050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.726050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.726050 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.250 local terms energy: -140.076247 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -39.251 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -415.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.143763 (E_RNA) where: Base-Base interactions energy: -276.646 where: short stacking energy: -121.637 Base-Backbone interact. energy: -1.222 local terms energy: -137.275804 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -418.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.327302 (E_RNA) where: Base-Base interactions energy: -279.509 where: short stacking energy: -127.963 Base-Backbone interact. energy: -1.128 local terms energy: -137.690524 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -368.880943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.880943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.880943 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -114.698 Base-Backbone interact. energy: 0.377 local terms energy: -108.566484 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -272.987936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.987936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.987936 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -80.128 Base-Backbone interact. energy: -1.439 local terms energy: -111.671635 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -616.176865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.176865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.176865 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -180.478 Base-Backbone interact. energy: -0.254 local terms energy: -184.300099 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -53.705 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -574.687829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687829 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -167.673 Base-Backbone interact. energy: 1.074 local terms energy: -172.738739 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -44.884 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -566.061015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061015 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.302 local terms energy: -166.071749 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.941 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -548.704765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.704765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704765 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.372 local terms energy: -161.631259 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -520.682650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682650 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -168.266 Base-Backbone interact. energy: -1.446 local terms energy: -153.754219 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -501.393590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393590 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.783 local terms energy: -157.786724 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -424.298567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.298567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298567 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -123.496 Base-Backbone interact. energy: 0.639 local terms energy: -133.910378 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -394.580434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.580434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580434 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -124.228 Base-Backbone interact. energy: 1.169 local terms energy: -122.704740 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -22.005 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -377.882199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882199 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -110.066 Base-Backbone interact. energy: 2.119 local terms energy: -113.230410 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -275.829395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.829395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.829395 (E_RNA) where: Base-Base interactions energy: -179.169 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.585 local terms energy: -96.075597 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -617.807222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.807222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807222 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.864 local terms energy: -184.328409 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -566.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481652 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -173.512 Base-Backbone interact. energy: -1.128 local terms energy: -162.922100 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -560.598898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598898 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -170.739 Base-Backbone interact. energy: 2.566 local terms energy: -169.179783 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -567.059911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059911 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.340 local terms energy: -177.456798 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -524.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.429914 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -157.964 Base-Backbone interact. energy: 0.417 local terms energy: -163.975973 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -505.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446269 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.669 local terms energy: -139.553201 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -39.158 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -415.949060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.949060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.949060 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.217 local terms energy: -130.759662 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -32.061 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -396.094385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.094385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094385 (E_RNA) where: Base-Base interactions energy: -274.892 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.864 local terms energy: -120.338673 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -26.877 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -346.681501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681501 (E_RNA) where: Base-Base interactions energy: -217.787 where: short stacking energy: -110.937 Base-Backbone interact. energy: 1.294 local terms energy: -130.187992 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -260.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.978795 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -76.229 Base-Backbone interact. energy: 0.138 local terms energy: -108.781994 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -6.840 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.176123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176123 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.333 local terms energy: -183.503423 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -571.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785826 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.367 local terms energy: -165.925016 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.334 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -548.393401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393401 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.327 local terms energy: -159.415035 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -27.288 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -568.404168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404168 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -172.141 Base-Backbone interact. energy: 0.219 local terms energy: -165.870813 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -512.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262196 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.260 local terms energy: -152.949835 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -43.426 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -506.848542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.848542 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.991 local terms energy: -156.431230 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -416.832834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.832834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.832834 (E_RNA) where: Base-Base interactions energy: -289.503 where: short stacking energy: -130.259 Base-Backbone interact. energy: 1.476 local terms energy: -128.806149 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -403.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.474448 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.625 local terms energy: -118.769497 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -21.698 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -386.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746050 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.540 local terms energy: -127.784420 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -30.180 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: 201 Temperature: 1.350000 Total energy: -295.497983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.497983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.497983 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -99.547 Base-Backbone interact. energy: -1.293 local terms energy: -106.037624 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -616.402042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402042 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -182.740 Base-Backbone interact. energy: -0.052 local terms energy: -178.501712 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.518504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.518504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518504 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.074 local terms energy: -168.241630 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -572.310356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.310356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310356 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -179.490 Base-Backbone interact. energy: -1.354 local terms energy: -171.149022 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -45.814 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -549.097980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097980 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.354 local terms energy: -168.969763 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.086 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -515.526206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526206 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.012 local terms energy: -147.765444 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -38.030 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -496.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879360 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.948 local terms energy: -138.314514 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -417.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.157270 (E_RNA) where: Base-Base interactions energy: -286.501 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.020 local terms energy: -130.635700 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -431.834084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.834084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.834084 (E_RNA) where: Base-Base interactions energy: -296.142 where: short stacking energy: -128.963 Base-Backbone interact. energy: 5.622 local terms energy: -141.314161 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -347.788961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.788961 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.311 local terms energy: -128.188748 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.067 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -289.084312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.084312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084312 (E_RNA) where: Base-Base interactions energy: -177.427 where: short stacking energy: -87.656 Base-Backbone interact. energy: 0.067 local terms energy: -111.724426 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -10.543 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.835508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.835508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835508 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.252 local terms energy: -179.617513 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -53.580 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -585.984157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984157 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -180.530 Base-Backbone interact. energy: -0.735 local terms energy: -171.897823 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.965 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: 203 Temperature: 1.000000 Total energy: -568.990274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990274 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.339 local terms energy: -169.316987 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -543.342219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342219 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.276 local terms energy: -163.212848 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -521.371700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371700 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -159.793 Base-Backbone interact. energy: 1.064 local terms energy: -161.370753 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -529.751702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751702 (E_RNA) where: Base-Base interactions energy: -371.403 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.006 local terms energy: -158.343466 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.142 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: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -453.828432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828432 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -136.088 Base-Backbone interact. energy: 0.069 local terms energy: -141.099832 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -428.719597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.719597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.719597 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.730 local terms energy: -126.682884 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -342.245081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245081 (E_RNA) where: Base-Base interactions energy: -240.938 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.668 local terms energy: -100.639599 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -293.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.740272 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -80.603 Base-Backbone interact. energy: 0.430 local terms energy: -111.526191 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.685 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -619.569362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.569362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.569362 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -188.303 Base-Backbone interact. energy: -0.375 local terms energy: -179.929257 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.914766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914766 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -180.287 Base-Backbone interact. energy: 0.536 local terms energy: -173.742419 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.561 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -557.726092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726092 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.217 local terms energy: -157.456377 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.169 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -558.138202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138202 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.433 local terms energy: -154.683682 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -51.639 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -512.726969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.726969 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.475 local terms energy: -156.645325 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -516.080940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.080940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.080940 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.176 local terms energy: -153.677083 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -418.277279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.277279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.277279 (E_RNA) where: Base-Base interactions energy: -277.558 where: short stacking energy: -125.809 Base-Backbone interact. energy: 1.156 local terms energy: -141.874964 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -24.286 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -438.718331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.718331 (E_RNA) where: Base-Base interactions energy: -308.129 where: short stacking energy: -137.349 Base-Backbone interact. energy: 0.638 local terms energy: -131.227559 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -371.011937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.011937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.011937 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -112.918 Base-Backbone interact. energy: 2.358 local terms energy: -130.116982 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -317.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.023318 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -95.076 Base-Backbone interact. energy: -1.701 local terms energy: -120.299233 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -13.804 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -618.316930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.316930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.316930 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.268 local terms energy: -182.614174 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -578.968106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968106 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -167.608 Base-Backbone interact. energy: -1.167 local terms energy: -168.680442 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -567.222094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222094 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.112 local terms energy: -163.872581 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.536 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -563.145672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145672 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -162.826 Base-Backbone interact. energy: -1.008 local terms energy: -175.610211 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -515.337951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.337951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.337951 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.855 local terms energy: -147.244431 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -506.838891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838891 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -147.391 Base-Backbone interact. energy: -1.361 local terms energy: -154.599056 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -33.147 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -435.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.545107 (E_RNA) where: Base-Base interactions energy: -286.210 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.370 local terms energy: -148.964918 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -466.410159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.410159 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.024 local terms energy: -131.837132 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -340.655302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.655302 (E_RNA) where: Base-Base interactions energy: -222.900 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.786 local terms energy: -116.969793 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -12.958 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -349.249674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.249674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249674 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.372 local terms energy: -114.951544 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.759339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.759339 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -187.466 Base-Backbone interact. energy: -0.319 local terms energy: -187.869961 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -26.392 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -571.468616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468616 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.774 local terms energy: -167.039435 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -571.033317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033317 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -172.610 Base-Backbone interact. energy: 0.364 local terms energy: -161.723908 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -553.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863181 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.032 local terms energy: -166.192043 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -506.804728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.804728 (E_RNA) where: Base-Base interactions energy: -359.720 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.901 local terms energy: -146.183429 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -491.899119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.899119 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.063 local terms energy: -149.292664 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -412.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.481959 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -123.958 Base-Backbone interact. energy: 0.901 local terms energy: -147.713826 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -449.793975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.793975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.793975 (E_RNA) where: Base-Base interactions energy: -309.788 where: short stacking energy: -129.743 Base-Backbone interact. energy: 2.650 local terms energy: -142.655373 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -357.405445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.405445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.405445 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.152 local terms energy: -124.286873 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -420.327203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.327203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.327203 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -125.252 Base-Backbone interact. energy: 1.538 local terms energy: -110.483021 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -623.119506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.119506 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.002 local terms energy: -189.109879 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -581.514720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514720 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -186.754 Base-Backbone interact. energy: 1.882 local terms energy: -173.969842 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -562.571848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571848 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.337 local terms energy: -160.927294 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -525.692403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.692403 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.725 local terms energy: -158.863976 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -537.933035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933035 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.202 local terms energy: -148.798728 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -511.521067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521067 (E_RNA) where: Base-Base interactions energy: -354.780 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.356 local terms energy: -156.384833 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -45.903 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -420.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.312573 (E_RNA) where: Base-Base interactions energy: -281.573 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.800 local terms energy: -137.939687 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -471.875469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.875469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.875469 (E_RNA) where: Base-Base interactions energy: -345.983 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.436 local terms energy: -125.456894 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -355.613631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.613631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.613631 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -106.882 Base-Backbone interact. energy: -0.551 local terms energy: -123.134543 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.361 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -422.634203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.634203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.634203 (E_RNA) where: Base-Base interactions energy: -280.343 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.183 local terms energy: -142.108140 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.694136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.694136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694136 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -188.342 Base-Backbone interact. energy: -0.009 local terms energy: -175.231667 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -54.385 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -589.643506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643506 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.129 local terms energy: -171.394364 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -24.953 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -551.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999253 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.516 local terms energy: -163.612625 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.168 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: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -541.568369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568369 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -165.557 Base-Backbone interact. energy: -1.281 local terms energy: -156.275202 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -511.208389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.208389 (E_RNA) where: Base-Base interactions energy: -353.528 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.448 local terms energy: -157.232270 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -545.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524241 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -153.795 Base-Backbone interact. energy: -1.224 local terms energy: -150.373339 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -481.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.363877 (E_RNA) where: Base-Base interactions energy: -342.863 where: short stacking energy: -140.859 Base-Backbone interact. energy: -1.175 local terms energy: -137.325917 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -418.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.495093 (E_RNA) where: Base-Base interactions energy: -290.138 where: short stacking energy: -132.840 Base-Backbone interact. energy: -1.059 local terms energy: -127.297766 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -431.462142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.462142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462142 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.971 local terms energy: -116.879271 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -344.608207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.608207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.608207 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.298 local terms energy: -119.929436 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -12.548 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -618.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.754341 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -185.993 Base-Backbone interact. energy: -1.266 local terms energy: -180.277961 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -551.665043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665043 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.378 local terms energy: -162.886710 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -571.368994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.368994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368994 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -169.226 Base-Backbone interact. energy: -1.373 local terms energy: -170.405896 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -21.046 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -520.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355045 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -146.737 Base-Backbone interact. energy: 0.271 local terms energy: -159.188091 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -507.945051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.945051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.945051 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.264 local terms energy: -150.079878 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.252 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -543.116986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116986 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.880 local terms energy: -159.499841 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -488.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.665677 (E_RNA) where: Base-Base interactions energy: -342.719 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.304 local terms energy: -145.642054 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -426.981920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.981920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.981920 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.392 local terms energy: -151.648274 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -29.047 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: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -384.063084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063084 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.129 local terms energy: -130.154914 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -348.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275867 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -94.696 Base-Backbone interact. energy: 0.052 local terms energy: -117.927577 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.779586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.779586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779586 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -182.071 Base-Backbone interact. energy: -1.364 local terms energy: -178.878963 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.766 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -571.458589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458589 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.095 local terms energy: -163.183875 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -44.186 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -549.258031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258031 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.218 local terms energy: -155.953951 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.293 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -560.739591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739591 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -168.703 Base-Backbone interact. energy: 2.359 local terms energy: -170.095864 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -554.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103818 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -163.059 Base-Backbone interact. energy: 0.814 local terms energy: -169.224908 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -504.769960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769960 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -156.535 Base-Backbone interact. energy: 1.200 local terms energy: -154.216561 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.103 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -475.548836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.548836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548836 (E_RNA) where: Base-Base interactions energy: -343.094 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.256 local terms energy: -132.199275 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -451.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977294 (E_RNA) where: Base-Base interactions energy: -316.768 where: short stacking energy: -138.173 Base-Backbone interact. energy: 0.749 local terms energy: -135.958484 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -365.263627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263627 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.756 local terms energy: -113.113028 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -25.928 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -352.024837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.024837 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -102.630 Base-Backbone interact. energy: -0.228 local terms energy: -113.563009 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -18.167 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.639658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639658 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.207 local terms energy: -173.796237 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -568.933217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933217 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -169.878 Base-Backbone interact. energy: -1.218 local terms energy: -163.025367 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -42.588 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -549.322502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322502 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.129 local terms energy: -158.042206 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -44.535 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -559.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235261 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -160.368 Base-Backbone interact. energy: 0.123 local terms energy: -176.671676 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -556.160278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160278 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -154.451 Base-Backbone interact. energy: -1.365 local terms energy: -170.440375 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -513.992941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.992941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992941 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -142.278 Base-Backbone interact. energy: 0.651 local terms energy: -165.546415 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -479.835752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.835752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.835752 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.884 local terms energy: -143.715536 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -34.672 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -478.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611063 (E_RNA) where: Base-Base interactions energy: -343.768 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.010 local terms energy: -134.832314 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -294.715377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715377 (E_RNA) where: Base-Base interactions energy: -189.125 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.518 local terms energy: -105.071848 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -355.987607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987607 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -101.211 Base-Backbone interact. energy: -2.467 local terms energy: -127.550145 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -26.926 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -608.199693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.199693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199693 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -185.977 Base-Backbone interact. energy: -1.360 local terms energy: -172.024355 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.946749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946749 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.540 local terms energy: -167.538888 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -567.042930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042930 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -179.976 Base-Backbone interact. energy: -0.030 local terms energy: -170.608199 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.827 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -553.081353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081353 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.246 local terms energy: -161.258344 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -559.612885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612885 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.236 local terms energy: -150.071904 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -49.094 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.304599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304599 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -148.415 Base-Backbone interact. energy: -1.067 local terms energy: -142.829320 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -484.448516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448516 (E_RNA) where: Base-Base interactions energy: -349.204 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.052 local terms energy: -135.192984 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -478.047997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.047997 (E_RNA) where: Base-Base interactions energy: -324.720 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.593 local terms energy: -152.734832 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -355.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.843731 (E_RNA) where: Base-Base interactions energy: -240.686 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.415 local terms energy: -114.742551 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.835 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -320.533494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.533494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533494 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -85.533 Base-Backbone interact. energy: -1.081 local terms energy: -111.016119 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.112017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112017 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -180.922 Base-Backbone interact. energy: -0.622 local terms energy: -171.777537 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.229 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -578.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029125 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -178.204 Base-Backbone interact. energy: -0.914 local terms energy: -173.414315 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -548.647312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.647312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647312 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -161.151 Base-Backbone interact. energy: -1.197 local terms energy: -165.953402 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -573.548750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548750 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.143 local terms energy: -161.691669 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -527.525430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525430 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.077 local terms energy: -164.215875 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -528.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764830 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -148.241 Base-Backbone interact. energy: -1.356 local terms energy: -158.093277 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -469.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.073015 (E_RNA) where: Base-Base interactions energy: -323.487 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.406 local terms energy: -145.179702 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -483.682798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.682798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.682798 (E_RNA) where: Base-Base interactions energy: -332.685 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.720 local terms energy: -150.277843 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.029 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -355.163740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.163740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.163740 (E_RNA) where: Base-Base interactions energy: -236.443 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.455 local terms energy: -118.266536 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -291.690981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.690981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.690981 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -83.781 Base-Backbone interact. energy: 1.966 local terms energy: -110.737853 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -19.386 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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -615.841839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841839 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.892 local terms energy: -179.895168 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -579.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600424 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.757 local terms energy: -176.055189 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.986 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148776 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.712 local terms energy: -174.708233 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -548.611009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.611009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611009 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.427 local terms energy: -154.428890 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -535.066608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066608 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.188 local terms energy: -154.943518 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -541.325074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325074 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.686 local terms energy: -159.934388 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -507.336481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336481 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.579 local terms energy: -159.979470 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -449.311509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.311509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.311509 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.465 local terms energy: -138.035696 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -32.020 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -372.626263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626263 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -105.827 Base-Backbone interact. energy: 0.108 local terms energy: -138.535365 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -315.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898489 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.568 local terms energy: -117.075858 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.906 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -622.287075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.287075 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.023 local terms energy: -183.837540 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -57.021 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -579.223810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223810 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -176.869 Base-Backbone interact. energy: -1.213 local terms energy: -168.173225 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -576.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300240 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -159.091 Base-Backbone interact. energy: -1.812 local terms energy: -172.152756 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.301 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -542.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015093 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -166.264 Base-Backbone interact. energy: -1.041 local terms energy: -151.780004 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -511.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693111 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.176 local terms energy: -151.097410 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -550.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821356 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -168.132 Base-Backbone interact. energy: 1.457 local terms energy: -159.784364 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -45.272 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: 215 Temperature: 1.200000 Total energy: -494.768198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768198 (E_RNA) where: Base-Base interactions energy: -346.320 where: short stacking energy: -157.542 Base-Backbone interact. energy: 0.154 local terms energy: -148.601750 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -412.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.429893 (E_RNA) where: Base-Base interactions energy: -281.987 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.811 local terms energy: -129.632506 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -21.654 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -364.824237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.824237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.824237 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -115.655 Base-Backbone interact. energy: -1.235 local terms energy: -117.676941 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -19.543 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -284.976748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.976748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.976748 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -88.051 Base-Backbone interact. energy: -1.554 local terms energy: -112.336224 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -11.596 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.593769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.593769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593769 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.168 local terms energy: -183.594194 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -581.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761705 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -182.092 Base-Backbone interact. energy: -1.207 local terms energy: -173.676796 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -576.832687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832687 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.533 local terms energy: -171.413519 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -554.442616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442616 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -156.910 Base-Backbone interact. energy: -1.155 local terms energy: -177.068662 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -560.076726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076726 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.378 local terms energy: -165.781199 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -512.041344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041344 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.117 local terms energy: -139.031546 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -484.675304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.675304 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -140.045 Base-Backbone interact. energy: -2.273 local terms energy: -152.105721 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -413.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.044324 (E_RNA) where: Base-Base interactions energy: -284.749 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.390 local terms energy: -127.905313 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -370.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757798 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -107.196 Base-Backbone interact. energy: 1.330 local terms energy: -126.077759 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -337.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.071188 (E_RNA) where: Base-Base interactions energy: -212.633 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.030 local terms energy: -124.407891 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -22.546 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -616.540229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.540229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.540229 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.673 local terms energy: -182.326671 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -572.433530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433530 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -173.461 Base-Backbone interact. energy: -1.010 local terms energy: -163.106696 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -576.037544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037544 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -178.685 Base-Backbone interact. energy: -0.747 local terms energy: -168.046292 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -566.615343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615343 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.548 local terms energy: -162.013945 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.320 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -556.754896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754896 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -155.314 Base-Backbone interact. energy: -1.295 local terms energy: -165.648303 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -39.484 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -509.467853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.467853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.467853 (E_RNA) where: Base-Base interactions energy: -354.264 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.039 local terms energy: -155.165557 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -35.772 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -487.892125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.892125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.892125 (E_RNA) where: Base-Base interactions energy: -335.950 where: short stacking energy: -151.615 Base-Backbone interact. energy: 0.166 local terms energy: -152.107834 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.540 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -409.168478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.168478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.168478 (E_RNA) where: Base-Base interactions energy: -281.162 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.621 local terms energy: -127.385906 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -362.990617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.990617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.990617 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -105.716 Base-Backbone interact. energy: -0.787 local terms energy: -116.901966 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -323.324156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.324156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.324156 (E_RNA) where: Base-Base interactions energy: -204.678 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.124 local terms energy: -118.522269 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -19.177 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -629.976187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.976187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.976187 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -190.861 Base-Backbone interact. energy: -0.575 local terms energy: -190.732194 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -57.536 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -583.704368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.704368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704368 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.558 local terms energy: -172.778023 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -570.794962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794962 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.169 local terms energy: -163.791603 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.526 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -556.191184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.191184 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.558 local terms energy: -147.513177 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -521.337501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.337501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.337501 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.289 local terms energy: -147.075915 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -529.247956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247956 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.703 local terms energy: -146.245010 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -44.001 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: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -426.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704162 (E_RNA) where: Base-Base interactions energy: -291.002 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.873 local terms energy: -134.829758 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -478.672136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672136 (E_RNA) where: Base-Base interactions energy: -332.232 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.050 local terms energy: -146.390685 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -354.031596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.031596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.031596 (E_RNA) where: Base-Base interactions energy: -240.169 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.714 local terms energy: -113.148444 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -406.325396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.325396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.325396 (E_RNA) where: Base-Base interactions energy: -301.357 where: short stacking energy: -116.841 Base-Backbone interact. energy: 4.160 local terms energy: -109.128513 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -619.163809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.163809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.163809 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -180.328 Base-Backbone interact. energy: -0.398 local terms energy: -184.894239 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -584.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860919 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.354 local terms energy: -179.023157 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -572.092791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092791 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -171.485 Base-Backbone interact. energy: -1.042 local terms energy: -176.113165 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -544.787730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.787730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787730 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -163.361 Base-Backbone interact. energy: 0.844 local terms energy: -151.752995 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -43.664 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -506.691438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.691438 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.702 local terms energy: -160.412411 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -567.145845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.145845 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.357 local terms energy: -166.682065 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -449.427183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.427183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.427183 (E_RNA) where: Base-Base interactions energy: -302.039 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.425 local terms energy: -146.962650 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -455.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.445635 (E_RNA) where: Base-Base interactions energy: -317.286 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.855 local terms energy: -137.303733 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -36.806 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: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -326.324296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.324296 (E_RNA) where: Base-Base interactions energy: -197.114 where: short stacking energy: -104.068 Base-Backbone interact. energy: 0.416 local terms energy: -129.625711 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -23.736 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -428.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105317 (E_RNA) where: Base-Base interactions energy: -300.267 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.182 local terms energy: -127.656478 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -615.219032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219032 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -181.543 Base-Backbone interact. energy: -0.376 local terms energy: -174.517302 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -587.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358494 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -171.939 Base-Backbone interact. energy: -2.242 local terms energy: -176.182870 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.828 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -574.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746969 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.822 local terms energy: -175.368768 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.217 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -548.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133878 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -168.984 Base-Backbone interact. energy: -1.667 local terms energy: -160.375181 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -46.072 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: 220 Temperature: 1.100000 Total energy: -563.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.638120 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -168.195 Base-Backbone interact. energy: 0.334 local terms energy: -160.792139 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -511.619144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.619144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.619144 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.857 local terms energy: -147.855860 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -35.240 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: 220 Temperature: 1.200000 Total energy: -430.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.507809 (E_RNA) where: Base-Base interactions energy: -282.672 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.532 local terms energy: -147.303595 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -436.706178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.706178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.706178 (E_RNA) where: Base-Base interactions energy: -291.928 where: short stacking energy: -125.460 Base-Backbone interact. energy: -0.583 local terms energy: -144.194657 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -424.269811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.269811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.269811 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -126.753 Base-Backbone interact. energy: -0.199 local terms energy: -121.454779 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -297.880833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.880833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.880833 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.354 local terms energy: -107.947559 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -628.751226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.751226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.751226 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -182.065 Base-Backbone interact. energy: -0.091 local terms energy: -186.351879 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -601.883312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.883312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883312 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -164.188 Base-Backbone interact. energy: -2.537 local terms energy: -172.793701 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.287766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.287766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287766 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.052 local terms energy: -177.482850 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -51.844 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -582.042223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042223 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -188.645 Base-Backbone interact. energy: -0.612 local terms energy: -162.051860 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -534.077226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077226 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.798 local terms energy: -148.749264 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -40.001 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -461.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.744290 (E_RNA) where: Base-Base interactions energy: -307.166 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.361 local terms energy: -154.217362 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -504.896472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.896472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896472 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -152.937 Base-Backbone interact. energy: -1.064 local terms energy: -142.330744 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -432.325033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.325033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.325033 (E_RNA) where: Base-Base interactions energy: -290.981 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.774 local terms energy: -140.569512 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -435.816718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816718 (E_RNA) where: Base-Base interactions energy: -298.376 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.261 local terms energy: -137.179819 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -342.563575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.563575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.563575 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.220 local terms energy: -115.389252 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.393943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.393943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393943 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.540 local terms energy: -179.593278 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -54.473 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -596.038448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038448 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -168.699 Base-Backbone interact. energy: -2.090 local terms energy: -175.531353 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.949 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -576.142712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142712 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -175.743 Base-Backbone interact. energy: -0.018 local terms energy: -169.815343 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.909 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -586.817763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817763 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.005 local terms energy: -172.544878 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.371 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -539.608617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608617 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.268 local terms energy: -163.863488 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -37.232 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: 222 Temperature: 1.150000 Total energy: -494.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.072053 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.860 local terms energy: -152.377573 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -504.516077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516077 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -152.837 Base-Backbone interact. energy: 0.047 local terms energy: -146.242964 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -35.484 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -442.276593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276593 (E_RNA) where: Base-Base interactions energy: -297.219 where: short stacking energy: -123.549 Base-Backbone interact. energy: -1.036 local terms energy: -144.022167 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -31.547 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -440.191658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.191658 (E_RNA) where: Base-Base interactions energy: -303.149 where: short stacking energy: -131.485 Base-Backbone interact. energy: -1.398 local terms energy: -135.644600 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -295.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.363032 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -74.933 Base-Backbone interact. energy: -0.312 local terms energy: -114.794577 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -611.743466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.743466 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -183.276 Base-Backbone interact. energy: -0.825 local terms energy: -180.249907 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -54.442 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -589.098015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098015 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -168.994 Base-Backbone interact. energy: -1.037 local terms energy: -174.680052 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -577.491443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491443 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.106 local terms energy: -176.411358 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -574.366090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366090 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -176.443 Base-Backbone interact. energy: 0.309 local terms energy: -165.820802 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -549.121582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121582 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.450 local terms energy: -151.845467 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -520.334143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.334143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334143 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.279 local terms energy: -156.490963 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -480.493384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.493384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493384 (E_RNA) where: Base-Base interactions energy: -335.690 where: short stacking energy: -141.858 Base-Backbone interact. energy: 0.583 local terms energy: -145.386625 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -30.317 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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -446.715319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715319 (E_RNA) where: Base-Base interactions energy: -308.550 where: short stacking energy: -138.482 Base-Backbone interact. energy: 0.116 local terms energy: -138.281858 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -424.296818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.296818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.296818 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -127.155 Base-Backbone interact. energy: -1.294 local terms energy: -122.234448 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -309.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.902741 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.370 local terms energy: -110.115542 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -618.076981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.076981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076981 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -190.151 Base-Backbone interact. energy: -1.327 local terms energy: -183.655215 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.267002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267002 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -171.427 Base-Backbone interact. energy: 0.681 local terms energy: -175.188255 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -19.813 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260083 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -181.417 Base-Backbone interact. energy: -1.055 local terms energy: -164.226944 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -568.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189084 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -183.885 Base-Backbone interact. energy: 0.979 local terms energy: -174.212952 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -520.807117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.807117 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.531 local terms energy: -152.829842 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -520.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894269 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -154.623 Base-Backbone interact. energy: -1.960 local terms energy: -144.047602 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -37.693 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -485.516444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.516444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.516444 (E_RNA) where: Base-Base interactions energy: -334.004 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.069 local terms energy: -151.443909 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -441.507396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.507396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.507396 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.150 local terms energy: -142.585922 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.546 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -419.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.088294 (E_RNA) where: Base-Base interactions energy: -293.976 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.837 local terms energy: -124.275710 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.109 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -281.242226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.242226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.242226 (E_RNA) where: Base-Base interactions energy: -166.024 where: short stacking energy: -78.030 Base-Backbone interact. energy: -0.565 local terms energy: -114.653954 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.256 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.513061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513061 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -181.728 Base-Backbone interact. energy: -1.032 local terms energy: -177.813157 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -581.943112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943112 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.505 local terms energy: -165.012743 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.612 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -585.067895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067895 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.003 local terms energy: -172.371892 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -560.693472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693472 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.404 local terms energy: -159.739044 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -526.831525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831525 (E_RNA) where: Base-Base interactions energy: -365.923 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.775 local terms energy: -160.132848 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.357 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287820 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.063 local terms energy: -149.104769 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -467.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.491979 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.518 local terms energy: -149.285492 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -443.477996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477996 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.105 local terms energy: -131.314460 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.502 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -392.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508330 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.494 local terms energy: -120.003394 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -267.452486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.452486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.452486 (E_RNA) where: Base-Base interactions energy: -154.917 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.433 local terms energy: -112.102619 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.017879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017879 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.027 local terms energy: -182.236469 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -578.574241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574241 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.247 local terms energy: -178.363716 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -573.115270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115270 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.109 local terms energy: -165.043669 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -579.904240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904240 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -186.542 Base-Backbone interact. energy: -0.314 local terms energy: -177.096460 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -537.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.397559 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -170.703 Base-Backbone interact. energy: 0.461 local terms energy: -150.204692 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.350 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -508.612730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612730 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.515 local terms energy: -142.592649 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -482.414202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414202 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -155.505 Base-Backbone interact. energy: 3.338 local terms energy: -124.236453 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -31.020 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -444.333629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333629 (E_RNA) where: Base-Base interactions energy: -317.501 where: short stacking energy: -138.980 Base-Backbone interact. energy: -1.442 local terms energy: -125.390583 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.151 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -395.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.485278 (E_RNA) where: Base-Base interactions energy: -264.307 where: short stacking energy: -112.864 Base-Backbone interact. energy: 0.969 local terms energy: -132.147228 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -299.460524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.460524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.460524 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -93.557 Base-Backbone interact. energy: 0.239 local terms energy: -104.222825 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -620.731863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.731863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731863 (E_RNA) where: Base-Base interactions energy: -444.298 where: short stacking energy: -184.017 Base-Backbone interact. energy: -0.265 local terms energy: -176.168382 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -581.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088073 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.480 local terms energy: -173.283605 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.698 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -567.563223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563223 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.220 local terms energy: -175.994267 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -42.670 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -585.713713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713713 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -191.262 Base-Backbone interact. energy: -0.010 local terms energy: -170.655177 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -52.322 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: 227 Temperature: 1.100000 Total energy: -532.375450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375450 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -154.940 Base-Backbone interact. energy: -1.133 local terms energy: -159.623075 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -41.195 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: 227 Temperature: 1.150000 Total energy: -507.372174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372174 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -154.149 Base-Backbone interact. energy: 0.723 local terms energy: -149.811085 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -38.700 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -513.680532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680532 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.706 local terms energy: -154.355285 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -35.921 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -398.744555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.744555 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -113.187 Base-Backbone interact. energy: 0.858 local terms energy: -131.367308 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -24.538 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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -414.795713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.795713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.795713 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -110.474 Base-Backbone interact. energy: -1.285 local terms energy: -117.166542 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -351.833996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.833996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833996 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -116.774 Base-Backbone interact. energy: -1.522 local terms energy: -122.497017 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -616.303523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303523 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.564 local terms energy: -183.394902 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -583.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074155 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -181.331 Base-Backbone interact. energy: 0.176 local terms energy: -174.289867 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.676 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -586.788717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788717 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -178.796 Base-Backbone interact. energy: -0.341 local terms energy: -172.171826 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.306 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -568.424478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424478 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.511 local terms energy: -173.183498 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -549.916283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916283 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.157 local terms energy: -157.612561 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -41.823 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -473.244216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.244216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.244216 (E_RNA) where: Base-Base interactions energy: -331.369 where: short stacking energy: -139.025 Base-Backbone interact. energy: -0.541 local terms energy: -141.334695 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -505.220453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220453 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.098 local terms energy: -140.193988 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -414.641235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.641235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.641235 (E_RNA) where: Base-Base interactions energy: -279.833 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.285 local terms energy: -134.523380 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -407.116856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.116856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116856 (E_RNA) where: Base-Base interactions energy: -274.821 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.748 local terms energy: -131.548412 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.575 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -320.738540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.738540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.738540 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -93.388 Base-Backbone interact. energy: -1.744 local terms energy: -113.730050 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.472655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472655 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.284 local terms energy: -174.344852 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -602.268195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268195 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -181.459 Base-Backbone interact. energy: -0.954 local terms energy: -184.948900 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.006 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -576.384746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384746 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.237 local terms energy: -176.941680 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -561.096595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096595 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.815 local terms energy: -159.409737 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -22.824 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.283606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283606 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.490 local terms energy: -163.909200 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -526.027868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.027868 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.126 local terms energy: -154.239977 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -467.620211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620211 (E_RNA) where: Base-Base interactions energy: -320.541 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.531 local terms energy: -146.547778 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -31.312 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -405.421550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.421550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.421550 (E_RNA) where: Base-Base interactions energy: -287.125 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.413 local terms energy: -117.882763 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -395.754138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.754138 (E_RNA) where: Base-Base interactions energy: -271.419 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.333 local terms energy: -124.002119 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -311.182446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182446 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.059 local terms energy: -111.134311 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -621.324884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.324884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324884 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -181.974 Base-Backbone interact. energy: -0.003 local terms energy: -183.224314 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -54.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.275903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275903 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -176.575 Base-Backbone interact. energy: -0.789 local terms energy: -170.069789 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -30.555 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -570.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396378 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -165.686 Base-Backbone interact. energy: 0.122 local terms energy: -158.205112 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.576 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -577.683592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683592 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.753 local terms energy: -171.654110 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -560.766926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766926 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -167.832 Base-Backbone interact. energy: -1.603 local terms energy: -164.691449 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -520.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576984 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.063 local terms energy: -151.648074 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -414.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.079254 (E_RNA) where: Base-Base interactions energy: -287.186 where: short stacking energy: -122.420 Base-Backbone interact. energy: -1.172 local terms energy: -125.720944 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -428.148138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.148138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.148138 (E_RNA) where: Base-Base interactions energy: -292.635 where: short stacking energy: -118.169 Base-Backbone interact. energy: -1.134 local terms energy: -134.379321 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -412.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.486825 (E_RNA) where: Base-Base interactions energy: -274.718 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.833 local terms energy: -136.935398 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -32.734 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -317.062278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.062278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.062278 (E_RNA) where: Base-Base interactions energy: -202.459 where: short stacking energy: -109.025 Base-Backbone interact. energy: -0.098 local terms energy: -114.505106 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -621.415779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.415779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.415779 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -184.047 Base-Backbone interact. energy: -0.003 local terms energy: -181.382988 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -55.749 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.530991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530991 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.898 local terms energy: -172.355797 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -40.882 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -572.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966280 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.208 local terms energy: -144.997777 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -37.781 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: 231 Temperature: 1.050000 Total energy: -564.466114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466114 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.313 local terms energy: -167.712323 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -555.903260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903260 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.886 local terms energy: -162.339710 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -44.548 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -507.743797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743797 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.993 local terms energy: -139.773779 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.824 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -459.356989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356989 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -135.540 Base-Backbone interact. energy: -1.041 local terms energy: -135.377099 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -28.663 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -458.129498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.129498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129498 (E_RNA) where: Base-Base interactions energy: -320.182 where: short stacking energy: -133.807 Base-Backbone interact. energy: -1.351 local terms energy: -136.596447 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -18.700 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -453.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.806364 (E_RNA) where: Base-Base interactions energy: -323.526 where: short stacking energy: -133.889 Base-Backbone interact. energy: 0.098 local terms energy: -130.378586 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -30.788 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -294.614987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.614987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.614987 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.495 local terms energy: -106.826880 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -631.341457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.341457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.341457 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -190.913 Base-Backbone interact. energy: -0.243 local terms energy: -191.575646 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -572.715822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715822 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.710 local terms energy: -168.194280 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.103 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -586.425151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425151 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.743 local terms energy: -173.839719 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.151 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -551.298861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298861 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -154.027 Base-Backbone interact. energy: 0.233 local terms energy: -163.813673 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -534.165385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165385 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.172 local terms energy: -168.610459 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -17.971 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -522.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.783530 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -157.135 Base-Backbone interact. energy: 4.988 local terms energy: -144.001281 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.798 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: 232 Temperature: 1.200000 Total energy: -466.843560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843560 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.637 local terms energy: -138.172871 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -445.084075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.084075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.084075 (E_RNA) where: Base-Base interactions energy: -305.976 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.256 local terms energy: -138.852054 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -342.673329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673329 (E_RNA) where: Base-Base interactions energy: -224.492 where: short stacking energy: -108.482 Base-Backbone interact. energy: -2.155 local terms energy: -116.026310 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -21.731 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -433.878111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.878111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.878111 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -121.326 Base-Backbone interact. energy: 0.561 local terms energy: -128.405652 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -631.194038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.194038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.194038 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -188.170 Base-Backbone interact. energy: -0.040 local terms energy: -191.365475 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -587.464934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464934 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.279 local terms energy: -173.639760 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -47.890 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -583.221817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221817 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.729 local terms energy: -175.565182 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -547.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258497 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.195 local terms energy: -162.915283 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -555.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847549 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.781 local terms energy: -140.709040 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -453.071166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.071166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.071166 (E_RNA) where: Base-Base interactions energy: -308.990 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.731 local terms energy: -143.350233 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -508.352368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352368 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.309 local terms energy: -142.350434 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -470.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.753883 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.711 local terms energy: -141.074031 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -332.779438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.779438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.779438 (E_RNA) where: Base-Base interactions energy: -216.888 where: short stacking energy: -99.011 Base-Backbone interact. energy: 0.658 local terms energy: -116.549784 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -425.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.941559 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -123.586 Base-Backbone interact. energy: -1.650 local terms energy: -125.459070 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -629.253575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.253575 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.041 local terms energy: -188.184992 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.473337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473337 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -187.764 Base-Backbone interact. energy: 2.189 local terms energy: -174.539506 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -571.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173309 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.623 local terms energy: -159.801797 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -43.129 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -552.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349725 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -173.711 Base-Backbone interact. energy: -1.011 local terms energy: -163.898815 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -540.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501576 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.860 local terms energy: -135.582978 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -502.736992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.736992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736992 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -153.195 Base-Backbone interact. energy: -1.014 local terms energy: -156.076007 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.999 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: 234 Temperature: 1.200000 Total energy: -522.817584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817584 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -151.324 Base-Backbone interact. energy: -1.176 local terms energy: -142.720266 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -413.088845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.088845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.088845 (E_RNA) where: Base-Base interactions energy: -288.916 where: short stacking energy: -112.757 Base-Backbone interact. energy: 0.969 local terms energy: -125.142068 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -468.208187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208187 (E_RNA) where: Base-Base interactions energy: -325.251 where: short stacking energy: -126.193 Base-Backbone interact. energy: -1.878 local terms energy: -141.079272 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -36.751 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -297.898425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.898425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.898425 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.866 local terms energy: -103.079795 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -10.090 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -628.583588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.583588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.583588 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.369 local terms energy: -184.775012 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -598.511250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511250 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -186.315 Base-Backbone interact. energy: -0.206 local terms energy: -175.890058 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -565.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187689 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -169.275 Base-Backbone interact. energy: 1.153 local terms energy: -165.767789 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -560.298915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298915 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.505 local terms energy: -166.691465 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -522.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703538 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -161.695 Base-Backbone interact. energy: -1.275 local terms energy: -157.421139 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.818 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -532.826260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.826260 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.477 local terms energy: -160.135709 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.996 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -493.305566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305566 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.234 local terms energy: -151.566900 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -33.587 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -454.481067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.481067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.481067 (E_RNA) where: Base-Base interactions energy: -325.720 where: short stacking energy: -139.117 Base-Backbone interact. energy: -1.101 local terms energy: -127.659567 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -435.951801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.951801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.951801 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.575 local terms energy: -130.091426 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -27.662 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -312.494779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.494779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.494779 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.461 local terms energy: -123.461457 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -593.261329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261329 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -169.956 Base-Backbone interact. energy: -1.135 local terms energy: -169.975152 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -42.922 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -628.584619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.584619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.584619 (E_RNA) where: Base-Base interactions energy: -453.176 where: short stacking energy: -187.222 Base-Backbone interact. energy: -0.011 local terms energy: -175.397713 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.015 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -568.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796860 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.561 local terms energy: -174.543424 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -23.727 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -559.755877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755877 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.394 local terms energy: -162.524264 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -42.579 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -533.522436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.522436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.522436 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -148.032 Base-Backbone interact. energy: -1.041 local terms energy: -143.768055 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -497.823993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823993 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.280 local terms energy: -149.337726 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.991 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -473.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771684 (E_RNA) where: Base-Base interactions energy: -332.354 where: short stacking energy: -142.104 Base-Backbone interact. energy: -2.662 local terms energy: -138.755713 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -460.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750010 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.064 local terms energy: -150.397667 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -434.417591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.417591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417591 (E_RNA) where: Base-Base interactions energy: -296.372 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.230 local terms energy: -137.815937 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -24.483 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -298.101736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.101736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.101736 (E_RNA) where: Base-Base interactions energy: -182.396 where: short stacking energy: -86.961 Base-Backbone interact. energy: -1.626 local terms energy: -114.079983 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -14.541 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -604.432727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432727 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.355 local terms energy: -179.968817 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -622.975128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.975128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975128 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -189.565 Base-Backbone interact. energy: -0.034 local terms energy: -186.021252 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -580.121911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.121911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121911 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.301 local terms energy: -162.668664 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -579.869462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869462 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.248 local terms energy: -168.086630 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -547.684306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684306 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.572 local terms energy: -155.550944 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -501.321033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321033 (E_RNA) where: Base-Base interactions energy: -354.435 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.475 local terms energy: -146.410870 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -493.343704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343704 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.295 local terms energy: -134.746276 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -438.293508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.293508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.293508 (E_RNA) where: Base-Base interactions energy: -306.847 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.767 local terms energy: -132.213406 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -31.078 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -408.071756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071756 (E_RNA) where: Base-Base interactions energy: -281.006 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.815 local terms energy: -126.251496 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -26.288 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -310.180252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.180252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180252 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.505 local terms energy: -106.394302 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -627.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.199713 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -186.691 Base-Backbone interact. energy: 0.162 local terms energy: -181.729994 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.713637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713637 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.385 local terms energy: -186.726976 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.941 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -581.425691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425691 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -173.855 Base-Backbone interact. energy: -1.055 local terms energy: -176.455693 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.547 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -560.335181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.335181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335181 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.037 local terms energy: -166.332511 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -560.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166494 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -157.182 Base-Backbone interact. energy: 2.114 local terms energy: -153.814056 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.339 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -499.075295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.075295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075295 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -156.772 Base-Backbone interact. energy: 0.952 local terms energy: -149.316902 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -42.679 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: 238 Temperature: 1.200000 Total energy: -461.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.179867 (E_RNA) where: Base-Base interactions energy: -317.875 where: short stacking energy: -129.851 Base-Backbone interact. energy: 0.782 local terms energy: -144.086612 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -27.744 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -499.031936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.031936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031936 (E_RNA) where: Base-Base interactions energy: -358.917 where: short stacking energy: -152.878 Base-Backbone interact. energy: -1.150 local terms energy: -138.964778 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -418.332401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.332401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.332401 (E_RNA) where: Base-Base interactions energy: -287.003 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.507 local terms energy: -130.822271 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -328.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676160 (E_RNA) where: Base-Base interactions energy: -200.309 where: short stacking energy: -98.112 Base-Backbone interact. energy: -1.171 local terms energy: -127.195903 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -19.270 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -621.013979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.013979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.013979 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -196.778 Base-Backbone interact. energy: -0.073 local terms energy: -175.775435 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -589.488988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.488988 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.052 local terms energy: -175.481481 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -573.386309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386309 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.090 local terms energy: -162.980758 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -559.554863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554863 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.664 local terms energy: -154.217542 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -555.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.020490 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -171.257 Base-Backbone interact. energy: 1.225 local terms energy: -154.732980 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -508.904617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904617 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.015 local terms energy: -143.818990 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -480.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282718 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.271 local terms energy: -149.425708 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -518.353555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353555 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -168.296 Base-Backbone interact. energy: 0.998 local terms energy: -145.025431 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -47.264 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -395.152068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152068 (E_RNA) where: Base-Base interactions energy: -277.496 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.308 local terms energy: -117.348058 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -351.618773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.618773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.618773 (E_RNA) where: Base-Base interactions energy: -233.417 where: short stacking energy: -103.754 Base-Backbone interact. energy: 1.506 local terms energy: -119.707054 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -20.960 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.035667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035667 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -192.573 Base-Backbone interact. energy: -0.136 local terms energy: -184.292311 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -627.282040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.282040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.282040 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.051 local terms energy: -184.523430 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281112 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.137 local terms energy: -168.320633 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -566.723411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723411 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -176.558 Base-Backbone interact. energy: 0.688 local terms energy: -163.939324 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -520.690450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.690450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690450 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.520 local terms energy: -155.481258 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -536.841146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.841146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.841146 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.105 local terms energy: -151.673960 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -35.186 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -527.784207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784207 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.555 local terms energy: -150.330934 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -453.372645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.372645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.372645 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.326 local terms energy: -127.170711 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -367.728945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.728945 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.403 local terms energy: -133.679287 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.043 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -379.969799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969799 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.807 local terms energy: -116.521801 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.827 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.074798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074798 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -184.553 Base-Backbone interact. energy: -0.553 local terms energy: -171.761754 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -621.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.137929 (E_RNA) where: Base-Base interactions energy: -440.926 where: short stacking energy: -190.086 Base-Backbone interact. energy: -0.097 local terms energy: -180.115256 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -54.882 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -575.661229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661229 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -171.912 Base-Backbone interact. energy: 1.895 local terms energy: -168.775473 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -47.267 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -565.624614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624614 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.130 local terms energy: -178.293935 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -526.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.758660 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -164.124 Base-Backbone interact. energy: -1.190 local terms energy: -161.370196 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.446628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.446628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.446628 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -157.124 Base-Backbone interact. energy: 0.186 local terms energy: -152.921615 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -41.877 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -504.929565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.929565 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.462 local terms energy: -144.145544 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -447.051132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.051132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.051132 (E_RNA) where: Base-Base interactions energy: -309.300 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.700 local terms energy: -137.051103 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -23.222 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -384.664354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.664354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.664354 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.395 local terms energy: -124.119828 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -381.060879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.060879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.060879 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -107.713 Base-Backbone interact. energy: 0.368 local terms energy: -130.088574 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -634.042950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.042950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.042950 (E_RNA) where: Base-Base interactions energy: -448.066 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.722 local terms energy: -185.254401 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -595.083206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083206 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -181.838 Base-Backbone interact. energy: -0.013 local terms energy: -175.690033 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -570.749236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.749236 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.022 local terms energy: -167.357687 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -23.515 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -582.498253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498253 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -166.289 Base-Backbone interact. energy: 0.209 local terms energy: -163.755364 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -44.856 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -544.339287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.339287 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.302 local terms energy: -170.126764 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -516.436968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436968 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.317 local terms energy: -150.525986 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -439.302963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.302963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.302963 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -116.245 Base-Backbone interact. energy: -1.305 local terms energy: -136.468265 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -510.069800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.069800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.069800 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.729 local terms energy: -155.031861 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.691 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -403.914163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.914163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.914163 (E_RNA) where: Base-Base interactions energy: -273.779 where: short stacking energy: -119.864 Base-Backbone interact. energy: -1.818 local terms energy: -128.317199 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -21.820 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -356.552024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.552024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552024 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.442 local terms energy: -120.931704 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -624.848032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.848032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.848032 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -192.335 Base-Backbone interact. energy: -0.100 local terms energy: -182.438573 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -576.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685341 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -185.712 Base-Backbone interact. energy: -0.030 local terms energy: -165.458586 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -574.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418837 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -183.855 Base-Backbone interact. energy: -1.164 local terms energy: -154.967919 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -569.989894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989894 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.461 local terms energy: -167.664266 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.069 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -523.110643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110643 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.143 local terms energy: -150.171220 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -528.265614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.265614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.265614 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -163.813 Base-Backbone interact. energy: -1.252 local terms energy: -163.656520 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -454.499658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.499658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.499658 (E_RNA) where: Base-Base interactions energy: -312.731 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.143 local terms energy: -141.911707 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671598 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -152.743 Base-Backbone interact. energy: 1.795 local terms energy: -148.912085 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -37.752 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -362.762277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.762277 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -113.236 Base-Backbone interact. energy: -1.049 local terms energy: -101.602516 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -358.429312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.429312 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -105.430 Base-Backbone interact. energy: 5.742 local terms energy: -119.105135 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -631.562371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.562371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.562371 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -198.350 Base-Backbone interact. energy: -0.052 local terms energy: -183.416590 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.046006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046006 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.299 local terms energy: -172.874357 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.912781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.912781 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.222 local terms energy: -172.339518 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.211 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.737241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737241 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.451 local terms energy: -171.166365 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.549 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -509.527473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527473 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.876 local terms energy: -157.037120 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -41.426 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -496.063008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.063008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.063008 (E_RNA) where: Base-Base interactions energy: -339.407 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.618 local terms energy: -156.038087 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -507.018434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018434 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.775 local terms energy: -148.096259 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.446 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -453.636708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.636708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.636708 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.064 local terms energy: -138.305350 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.292 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -368.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.763751 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.366 local terms energy: -121.135735 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -22.422 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -347.051595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051595 (E_RNA) where: Base-Base interactions energy: -226.355 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.102 local terms energy: -120.594267 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -18.762 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -626.896402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.896402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.896402 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.430 local terms energy: -186.231299 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -591.233417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233417 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -181.674 Base-Backbone interact. energy: -0.550 local terms energy: -168.429298 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -568.583011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583011 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.030 local terms energy: -167.295463 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -51.177 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -579.747963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747963 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -168.031 Base-Backbone interact. energy: -1.679 local terms energy: -170.844527 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.328 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -525.633670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633670 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.164 local terms energy: -149.996973 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -521.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.553119 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.288 local terms energy: -141.418695 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -459.379523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379523 (E_RNA) where: Base-Base interactions energy: -314.146 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.635 local terms energy: -144.598770 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -459.828704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.828704 (E_RNA) where: Base-Base interactions energy: -326.310 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.077 local terms energy: -133.441412 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -29.686 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -402.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114203 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.282 local terms energy: -145.952722 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -328.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582245 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.393 local terms energy: -122.685299 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -629.728393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728393 (E_RNA) where: Base-Base interactions energy: -448.438 where: short stacking energy: -187.108 Base-Backbone interact. energy: -0.168 local terms energy: -181.122107 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -588.767851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767851 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -172.520 Base-Backbone interact. energy: 0.007 local terms energy: -174.459488 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -574.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926773 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -166.952 Base-Backbone interact. energy: -1.658 local terms energy: -166.086602 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.551 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: 246 Temperature: 1.050000 Total energy: -561.387323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387323 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.789 local terms energy: -165.020888 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -515.187056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.187056 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -157.010 Base-Backbone interact. energy: -1.302 local terms energy: -139.394239 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -31.981 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -509.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471048 (E_RNA) where: Base-Base interactions energy: -355.864 where: short stacking energy: -156.548 Base-Backbone interact. energy: 1.232 local terms energy: -154.839230 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -462.205368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.205368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.205368 (E_RNA) where: Base-Base interactions energy: -329.825 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.155 local terms energy: -132.225196 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -446.361970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.361970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.361970 (E_RNA) where: Base-Base interactions energy: -315.033 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.108 local terms energy: -131.221487 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -339.648894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.648894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.648894 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -109.126 Base-Backbone interact. energy: 1.727 local terms energy: -119.679116 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -377.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.420845 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.446 local terms energy: -117.132019 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -627.238218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.238218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.238218 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -189.168 Base-Backbone interact. energy: -0.026 local terms energy: -179.753182 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -592.113719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113719 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -170.716 Base-Backbone interact. energy: -1.073 local terms energy: -176.852269 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.730102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730102 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.755 local terms energy: -173.621586 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -562.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665519 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.546 local terms energy: -163.804724 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -517.453554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453554 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.179 local terms energy: -146.833982 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -526.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713780 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.613 local terms energy: -153.575753 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -474.904308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.904308 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -144.531 Base-Backbone interact. energy: 0.233 local terms energy: -132.272720 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -390.645675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.645675 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.299 local terms energy: -137.440573 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.534 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -451.301568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.301568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.301568 (E_RNA) where: Base-Base interactions energy: -316.257 where: short stacking energy: -135.711 Base-Backbone interact. energy: -2.035 local terms energy: -133.009701 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -385.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.356848 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.330 local terms energy: -121.181491 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -23.000 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -634.143623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.143623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.143623 (E_RNA) where: Base-Base interactions energy: -454.240 where: short stacking energy: -193.682 Base-Backbone interact. energy: 0.976 local terms energy: -180.879925 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.649956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649956 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.067 local terms energy: -182.776700 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -568.959490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959490 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.267 local terms energy: -169.496566 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.021371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.021371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021371 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.889 local terms energy: -173.377672 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -529.774275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774275 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.022 local terms energy: -157.569495 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -515.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590244 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.430 local terms energy: -144.571666 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -37.075 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -474.963587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.963587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.963587 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.134 local terms energy: -139.406393 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -365.729422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.729422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.729422 (E_RNA) where: Base-Base interactions energy: -228.715 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.273 local terms energy: -136.741598 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -418.677249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.677249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.677249 (E_RNA) where: Base-Base interactions energy: -291.728 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.417 local terms energy: -126.532509 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -373.098340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098340 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.746 local terms energy: -117.732902 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -16.487 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -624.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.191056 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -184.809 Base-Backbone interact. energy: -0.091 local terms energy: -188.692294 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -591.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981850 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.341 local terms energy: -168.537788 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -565.801812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801812 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.882 local terms energy: -164.090245 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.711 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.007115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007115 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -186.635 Base-Backbone interact. energy: -0.332 local terms energy: -166.163463 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -22.452 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -536.882354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882354 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.123 local terms energy: -156.617522 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -516.581233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581233 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -160.432 Base-Backbone interact. energy: -1.032 local terms energy: -137.440002 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -39.070 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -434.503648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.503648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.503648 (E_RNA) where: Base-Base interactions energy: -297.824 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.098 local terms energy: -136.581109 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -431.970686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.970686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.970686 (E_RNA) where: Base-Base interactions energy: -314.202 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.107 local terms energy: -117.661833 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -379.627835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.627835 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -108.714 Base-Backbone interact. energy: -0.658 local terms energy: -131.107983 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -362.102818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.102818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.102818 (E_RNA) where: Base-Base interactions energy: -237.243 where: short stacking energy: -96.748 Base-Backbone interact. energy: 1.369 local terms energy: -126.228747 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -637.969143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.969143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969143 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.239 local terms energy: -188.920186 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -594.954926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954926 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.442 local terms energy: -174.282930 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -602.959180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959180 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -188.960 Base-Backbone interact. energy: 0.010 local terms energy: -171.039790 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.768 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617356 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -166.654 Base-Backbone interact. energy: 0.771 local terms energy: -163.503397 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.021 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -544.445620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445620 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.326 local terms energy: -164.684846 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -513.364938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.364938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364938 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -159.184 Base-Backbone interact. energy: 0.147 local terms energy: -144.685557 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -41.351 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -470.353644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353644 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.761 local terms energy: -157.117978 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -35.127 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -423.656995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.656995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.656995 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -130.251 Base-Backbone interact. energy: -1.212 local terms energy: -136.843330 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -384.412941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412941 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -123.080 Base-Backbone interact. energy: 1.059 local terms energy: -123.268076 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -31.685 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -389.042421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042421 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.193 local terms energy: -119.637840 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -28.290 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -632.500344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.500344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.500344 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -194.583 Base-Backbone interact. energy: -0.001 local terms energy: -186.354636 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -56.119 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.078261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078261 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.156 local terms energy: -177.132076 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -589.980422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980422 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.446 local terms energy: -170.355644 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.097 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: 251 Temperature: 1.050000 Total energy: -568.846161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846161 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -169.300 Base-Backbone interact. energy: 2.668 local terms energy: -176.894629 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -548.958205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958205 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.417 local terms energy: -166.363831 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -470.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.385287 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.120 local terms energy: -141.219118 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -514.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434871 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.372 local terms energy: -147.105905 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.518 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -434.407820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.407820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.407820 (E_RNA) where: Base-Base interactions energy: -302.204 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.292 local terms energy: -131.912254 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -385.389277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389277 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -109.213 Base-Backbone interact. energy: -1.823 local terms energy: -121.934242 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -13.428 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -423.982675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.982675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.982675 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.262 local terms energy: -131.896899 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -630.545817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.545817 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.631 local terms energy: -188.453995 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -585.023796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023796 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -181.053 Base-Backbone interact. energy: -1.734 local terms energy: -161.117832 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -578.756040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756040 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -180.753 Base-Backbone interact. energy: -0.498 local terms energy: -167.735764 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.607 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -550.301135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301135 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -186.271 Base-Backbone interact. energy: 0.565 local terms energy: -143.940187 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.831 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: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -507.986164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.986164 (E_RNA) where: Base-Base interactions energy: -348.969 where: short stacking energy: -149.875 Base-Backbone interact. energy: -1.450 local terms energy: -157.567658 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -31.963 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -538.708302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708302 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.931 local terms energy: -161.488852 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.457 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -489.567137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567137 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -151.810 Base-Backbone interact. energy: -1.468 local terms energy: -147.200304 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -436.790352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.790352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790352 (E_RNA) where: Base-Base interactions energy: -310.339 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.891 local terms energy: -125.560508 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -417.305842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.305842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.305842 (E_RNA) where: Base-Base interactions energy: -275.656 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.443 local terms energy: -141.206749 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -363.286969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.286969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.286969 (E_RNA) where: Base-Base interactions energy: -236.645 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.981 local terms energy: -125.660668 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -629.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.386025 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -188.335 Base-Backbone interact. energy: -0.272 local terms energy: -188.701990 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -57.909 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.578211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578211 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -180.595 Base-Backbone interact. energy: 0.231 local terms energy: -176.015927 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -573.961485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961485 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -158.311 Base-Backbone interact. energy: 0.147 local terms energy: -169.518905 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -569.424430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424430 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -170.074 Base-Backbone interact. energy: 1.379 local terms energy: -168.775495 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -47.944 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -503.000325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000325 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.045 local terms energy: -128.425437 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.890 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -548.243208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243208 (E_RNA) where: Base-Base interactions energy: -392.882 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.749 local terms energy: -154.612231 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -510.966736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966736 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.082 local terms energy: -137.589540 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -420.755882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.755882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.755882 (E_RNA) where: Base-Base interactions energy: -287.348 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.030 local terms energy: -133.378021 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -28.791 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -378.040087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.040087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.040087 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.465 local terms energy: -133.010521 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -337.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.059702 (E_RNA) where: Base-Base interactions energy: -224.237 where: short stacking energy: -104.887 Base-Backbone interact. energy: -0.830 local terms energy: -111.992326 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -626.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.165462 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -183.467 Base-Backbone interact. energy: -1.290 local terms energy: -190.586447 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -52.748 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905509 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -188.530 Base-Backbone interact. energy: -0.291 local terms energy: -177.448459 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -572.259329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.259329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259329 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -174.466 Base-Backbone interact. energy: -1.013 local terms energy: -168.044403 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -566.102642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102642 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -177.381 Base-Backbone interact. energy: -1.348 local terms energy: -159.460447 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.693 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -520.225750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225750 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.727 local terms energy: -147.771292 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -488.850161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.850161 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.080 local terms energy: -146.086559 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -35.101 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -499.630005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630005 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -143.820 Base-Backbone interact. energy: 0.100 local terms energy: -148.411214 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -427.448411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.448411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.448411 (E_RNA) where: Base-Base interactions energy: -288.291 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.171 local terms energy: -138.986899 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -30.137 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -361.102455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.102455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.102455 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.186 local terms energy: -118.026231 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.063 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -425.103722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.103722 (E_RNA) where: Base-Base interactions energy: -291.486 where: short stacking energy: -132.379 Base-Backbone interact. energy: 0.022 local terms energy: -133.639860 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -633.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.469118 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -193.281 Base-Backbone interact. energy: -0.611 local terms energy: -187.831810 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -57.372 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -559.146064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146064 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -167.451 Base-Backbone interact. energy: -1.214 local terms energy: -156.941525 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -586.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532013 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -190.739 Base-Backbone interact. energy: 1.554 local terms energy: -176.362240 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -560.909567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909567 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.106 local terms energy: -169.889183 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -530.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954384 (E_RNA) where: Base-Base interactions energy: -366.781 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.774 local terms energy: -163.399292 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -517.822786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822786 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -162.765 Base-Backbone interact. energy: 0.631 local terms energy: -142.730531 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -483.147351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.147351 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.051 local terms energy: -150.945745 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -431.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.706715 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -140.661 Base-Backbone interact. energy: -1.076 local terms energy: -128.853752 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -377.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979064 (E_RNA) where: Base-Base interactions energy: -256.159 where: short stacking energy: -122.176 Base-Backbone interact. energy: 0.094 local terms energy: -121.913393 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -392.125759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.125759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125759 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -124.550 Base-Backbone interact. energy: -1.132 local terms energy: -115.808662 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -631.388194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.388194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.388194 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -187.843 Base-Backbone interact. energy: -0.088 local terms energy: -191.321896 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -57.466 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -586.515636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515636 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.512 local terms energy: -173.417643 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.696 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -582.399140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399140 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.263 local terms energy: -170.650548 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -567.431181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431181 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.204 local terms energy: -163.997146 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -552.885413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.885413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885413 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.654 local terms energy: -159.006195 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -522.627206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627206 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.459 local terms energy: -143.407493 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -507.014182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014182 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.212 local terms energy: -151.314806 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -443.089409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.089409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.089409 (E_RNA) where: Base-Base interactions energy: -301.713 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.025 local terms energy: -141.352108 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -397.294461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294461 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.331 local terms energy: -130.108511 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -359.312948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312948 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.294 local terms energy: -122.812058 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -630.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.122018 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -187.470 Base-Backbone interact. energy: -0.521 local terms energy: -183.492965 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -592.077784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077784 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -182.310 Base-Backbone interact. energy: -1.816 local terms energy: -177.189428 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -581.343937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343937 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -182.718 Base-Backbone interact. energy: 0.309 local terms energy: -164.844357 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.005 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: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -549.397109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.397109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397109 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -166.762 Base-Backbone interact. energy: 0.362 local terms energy: -164.160878 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -568.011960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011960 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.147 local terms energy: -162.233783 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -523.796771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796771 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.597 local terms energy: -152.108278 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -45.145 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -488.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.963110 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.503 local terms energy: -159.634566 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.527 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -434.597058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.597058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.597058 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -135.739 Base-Backbone interact. energy: 1.130 local terms energy: -143.724937 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -38.270 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -382.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531442 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -109.863 Base-Backbone interact. energy: 1.255 local terms energy: -130.031065 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.559 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -347.863439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.863439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863439 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.097 local terms energy: -115.293759 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -629.071161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.071161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.071161 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -190.079 Base-Backbone interact. energy: -0.048 local terms energy: -190.806143 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -567.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554881 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.844 local terms energy: -167.630666 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.141 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.792131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792131 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.224 local terms energy: -174.193475 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -551.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753476 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.162 local terms energy: -177.503682 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -534.142031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142031 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.169 local terms energy: -148.809471 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -544.009600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.009600 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.672 local terms energy: -166.156777 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -496.233941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233941 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.742 local terms energy: -145.890141 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -37.174 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -422.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.524321 (E_RNA) where: Base-Base interactions energy: -285.078 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.806 local terms energy: -136.640538 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -357.163539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.163539 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.541 local terms energy: -115.114827 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -14.742 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -350.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.626317 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -105.831 Base-Backbone interact. energy: 0.465 local terms energy: -107.967875 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -624.378544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.378544 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -199.192 Base-Backbone interact. energy: -0.120 local terms energy: -184.302046 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -588.990681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990681 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -179.380 Base-Backbone interact. energy: -0.438 local terms energy: -175.918494 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -586.138468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138468 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.063 local terms energy: -157.069523 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.008 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552349 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.110 local terms energy: -169.725201 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -526.642028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642028 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.626 local terms energy: -165.525365 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -43.790 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -536.654035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654035 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.810 local terms energy: -157.358328 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -487.305031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305031 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.793 local terms energy: -145.478872 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.424 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -400.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795947 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.164 local terms energy: -134.975525 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -411.018168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.018168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.018168 (E_RNA) where: Base-Base interactions energy: -277.193 where: short stacking energy: -111.267 Base-Backbone interact. energy: -1.202 local terms energy: -132.623520 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -308.801575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.801575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.801575 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.016 local terms energy: -123.824044 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -17.750 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.758483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758483 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -171.112 Base-Backbone interact. energy: 0.075 local terms energy: -177.682032 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -619.857503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.857503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.857503 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -189.241 Base-Backbone interact. energy: -0.328 local terms energy: -184.757049 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -563.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455039 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.017 local terms energy: -158.673987 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -574.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.429258 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.107 local terms energy: -170.855625 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -544.141517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141517 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.593 local terms energy: -149.842902 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -517.726799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726799 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.029 local terms energy: -147.585714 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -488.538066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538066 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.163 local terms energy: -147.534124 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.152 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -435.276694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276694 (E_RNA) where: Base-Base interactions energy: -298.433 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.294 local terms energy: -136.549195 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -371.058167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.058167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.058167 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -119.566 Base-Backbone interact. energy: 3.855 local terms energy: -122.993888 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -298.038928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.038928 (E_RNA) where: Base-Base interactions energy: -179.697 where: short stacking energy: -89.308 Base-Backbone interact. energy: 0.948 local terms energy: -119.290046 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -17.580 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -599.858521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858521 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -181.479 Base-Backbone interact. energy: -1.448 local terms energy: -167.925772 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -52.742 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -633.163327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.163327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.163327 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -182.965 Base-Backbone interact. energy: -0.550 local terms energy: -186.879280 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -57.084 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -579.699286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699286 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -170.227 Base-Backbone interact. energy: -1.445 local terms energy: -168.035928 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.801 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.493117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493117 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -183.226 Base-Backbone interact. energy: 0.185 local terms energy: -146.293079 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -26.338 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -560.058213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058213 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.423 local terms energy: -157.467456 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -515.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288286 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -152.806 Base-Backbone interact. energy: 0.234 local terms energy: -150.373541 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -480.967671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.967671 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.092 local terms energy: -142.302354 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -437.942227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.942227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.942227 (E_RNA) where: Base-Base interactions energy: -297.214 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.178 local terms energy: -140.550450 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -383.695413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.695413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.695413 (E_RNA) where: Base-Base interactions energy: -255.139 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.307 local terms energy: -128.249429 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -28.039 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -284.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.540646 (E_RNA) where: Base-Base interactions energy: -166.437 where: short stacking energy: -85.118 Base-Backbone interact. energy: -1.627 local terms energy: -116.476902 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -8.219 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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -620.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.483844 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.032 local terms energy: -186.247296 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -593.928256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928256 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.791 local terms energy: -174.747970 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -563.830375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.830375 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.504 local terms energy: -169.465905 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -549.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363843 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.481 local terms energy: -161.864481 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -551.555515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555515 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.491 local terms energy: -160.994686 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -531.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.105090 (E_RNA) where: Base-Base interactions energy: -383.029 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.943 local terms energy: -147.132977 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.873 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -474.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.858966 (E_RNA) where: Base-Base interactions energy: -332.062 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.733 local terms energy: -142.063743 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -428.538885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.538885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538885 (E_RNA) where: Base-Base interactions energy: -285.998 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.327 local terms energy: -142.214518 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -377.033718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.033718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.033718 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -110.321 Base-Backbone interact. energy: -1.402 local terms energy: -140.596636 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.771 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: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -273.389652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.389652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.389652 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.176 local terms energy: -109.912507 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -622.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.712773 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -192.752 Base-Backbone interact. energy: -0.039 local terms energy: -166.438746 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -584.847839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847839 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.131 local terms energy: -169.730032 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -45.215 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.384681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384681 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -180.826 Base-Backbone interact. energy: -1.602 local terms energy: -163.612901 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -553.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454220 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.350 local terms energy: -158.241185 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -539.916946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916946 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -150.362 Base-Backbone interact. energy: -1.648 local terms energy: -155.310787 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -504.061756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061756 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.042 local terms energy: -149.429087 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -484.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663534 (E_RNA) where: Base-Base interactions energy: -336.506 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.679 local terms energy: -147.478117 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -438.004666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.004666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.004666 (E_RNA) where: Base-Base interactions energy: -292.249 where: short stacking energy: -127.442 Base-Backbone interact. energy: 0.652 local terms energy: -146.406882 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.299 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -367.102747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.102747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.102747 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.409 local terms energy: -109.614633 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -24.355 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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -292.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.808854 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.485 local terms energy: -101.297474 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -7.378 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -641.215518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.215518 (E_RNA) where: Base-Base interactions energy: -460.365 where: short stacking energy: -197.542 Base-Backbone interact. energy: -0.003 local terms energy: -180.847907 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -57.085 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -586.224566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224566 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -174.833 Base-Backbone interact. energy: -3.187 local terms energy: -170.845098 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -51.696 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -578.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654151 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -175.815 Base-Backbone interact. energy: -0.998 local terms energy: -168.883733 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -43.796 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -568.679236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679236 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.046 local terms energy: -159.986886 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -504.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121265 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -145.443 Base-Backbone interact. energy: 0.367 local terms energy: -142.196718 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -531.731750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731750 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.119 local terms energy: -152.219737 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -498.541845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541845 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -145.042 Base-Backbone interact. energy: -0.500 local terms energy: -132.717179 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -32.408 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -443.174493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.174493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.174493 (E_RNA) where: Base-Base interactions energy: -290.668 where: short stacking energy: -138.278 Base-Backbone interact. energy: -1.023 local terms energy: -151.483460 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -377.983626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983626 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.215 local terms energy: -124.777528 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -363.215029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.215029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.215029 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.863 local terms energy: -113.977514 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -3.017 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -627.146233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.146233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.146233 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -192.622 Base-Backbone interact. energy: -0.001 local terms energy: -188.718264 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.829683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.829683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829683 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -170.706 Base-Backbone interact. energy: 0.426 local terms energy: -181.682587 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -578.508091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508091 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -180.358 Base-Backbone interact. energy: -0.696 local terms energy: -177.403385 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -560.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381453 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.038 local terms energy: -161.948967 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -504.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083322 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -157.841 Base-Backbone interact. energy: 1.190 local terms energy: -146.521752 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -527.214462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214462 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -146.509 Base-Backbone interact. energy: -1.312 local terms energy: -150.524406 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -499.880190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880190 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -161.804 Base-Backbone interact. energy: 0.308 local terms energy: -136.267713 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.315 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -427.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.985308 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -134.045 Base-Backbone interact. energy: 0.437 local terms energy: -126.292965 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -33.046 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -381.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.105117 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.949 local terms energy: -127.647401 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -379.433773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.433773 (E_RNA) where: Base-Base interactions energy: -269.444 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.402 local terms energy: -109.588147 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -632.288366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.288366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.288366 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -188.552 Base-Backbone interact. energy: -0.211 local terms energy: -191.436174 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -55.956 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.545321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545321 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.386 local terms energy: -182.680744 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -577.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235261 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -176.005 Base-Backbone interact. energy: 0.562 local terms energy: -171.183936 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -43.893 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539740 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -190.206 Base-Backbone interact. energy: -2.204 local terms energy: -172.702867 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -543.650309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650309 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.008 local terms energy: -145.182466 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -511.833440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.833440 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -157.175 Base-Backbone interact. energy: 2.535 local terms energy: -159.120896 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -495.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.528528 (E_RNA) where: Base-Base interactions energy: -345.621 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.134 local terms energy: -149.772899 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -39.955 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -464.406390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.406390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.406390 (E_RNA) where: Base-Base interactions energy: -318.387 where: short stacking energy: -151.811 Base-Backbone interact. energy: 0.188 local terms energy: -146.207660 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.833 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -381.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.134682 (E_RNA) where: Base-Base interactions energy: -260.811 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.483 local terms energy: -119.840777 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -362.314733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.314733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.314733 (E_RNA) where: Base-Base interactions energy: -238.710 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.200 local terms energy: -123.405040 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -627.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.518919 (E_RNA) where: Base-Base interactions energy: -454.569 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.437 local terms energy: -172.513271 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -585.817637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817637 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.082 local terms energy: -177.763847 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -585.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385725 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.369 local terms energy: -164.046113 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -21.485 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: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -567.334443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334443 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -186.855 Base-Backbone interact. energy: -0.332 local terms energy: -165.205855 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -553.243123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243123 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.149 local terms energy: -149.372989 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -501.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222794 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.072 local terms energy: -150.776684 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -489.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713857 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -160.341 Base-Backbone interact. energy: 2.198 local terms energy: -142.805852 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.294 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -500.760834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760834 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.361 local terms energy: -149.390225 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.160 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -409.233018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.233018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.233018 (E_RNA) where: Base-Base interactions energy: -279.766 where: short stacking energy: -132.866 Base-Backbone interact. energy: 0.354 local terms energy: -129.821177 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -359.662099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662099 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.499 local terms energy: -110.930488 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -627.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905000 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -186.762 Base-Backbone interact. energy: -0.223 local terms energy: -185.091163 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -57.343 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -573.496513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496513 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.081 local terms energy: -169.105087 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -588.501384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501384 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.567 local terms energy: -169.304221 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.052266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052266 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.269 local terms energy: -166.914204 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -548.017718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017718 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.449 local terms energy: -159.076426 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -508.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.802780 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -154.258 Base-Backbone interact. energy: 1.134 local terms energy: -152.780868 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -41.415 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -506.657481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657481 (E_RNA) where: Base-Base interactions energy: -361.979 where: short stacking energy: -153.838 Base-Backbone interact. energy: 1.292 local terms energy: -145.971015 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -487.527796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.527796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.527796 (E_RNA) where: Base-Base interactions energy: -347.553 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.605 local terms energy: -139.369436 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -365.796892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.796892 (E_RNA) where: Base-Base interactions energy: -240.096 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.646 local terms energy: -125.054665 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -27.347 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -391.955583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.955583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.955583 (E_RNA) where: Base-Base interactions energy: -265.051 where: short stacking energy: -105.694 Base-Backbone interact. energy: 1.763 local terms energy: -128.667756 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -634.104797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.104797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.104797 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -193.030 Base-Backbone interact. energy: -0.028 local terms energy: -189.110134 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -58.596 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -586.947679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947679 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -164.523 Base-Backbone interact. energy: 1.304 local terms energy: -174.311207 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.848 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -568.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089795 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -173.469 Base-Backbone interact. energy: 0.258 local terms energy: -179.273594 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.322 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -581.626207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626207 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.260 local terms energy: -176.473911 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -545.378257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378257 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.739 local terms energy: -160.101803 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.642567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642567 (E_RNA) where: Base-Base interactions energy: -376.975 where: short stacking energy: -173.629 Base-Backbone interact. energy: 0.279 local terms energy: -170.947087 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -506.042829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.042829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.042829 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -150.796 Base-Backbone interact. energy: -1.143 local terms energy: -148.969571 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -506.744557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744557 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.279 local terms energy: -143.299892 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -369.288500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.288500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.288500 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.351 local terms energy: -126.712768 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.355 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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -399.145860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.145860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.145860 (E_RNA) where: Base-Base interactions energy: -268.477 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.997 local terms energy: -129.671354 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -24.527 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -636.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555377 (E_RNA) where: Base-Base interactions energy: -450.533 where: short stacking energy: -190.189 Base-Backbone interact. energy: -0.718 local terms energy: -185.304018 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.421994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421994 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -164.370 Base-Backbone interact. energy: 0.271 local terms energy: -174.576371 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.628 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -577.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999438 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.076 local terms energy: -164.948269 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -44.658 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: 270 Temperature: 1.050000 Total energy: -578.307218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307218 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -178.861 Base-Backbone interact. energy: -1.726 local terms energy: -173.992910 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -53.452 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -532.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599467 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.585 local terms energy: -149.918483 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.321580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.321580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321580 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.484 local terms energy: -151.642166 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -494.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241072 (E_RNA) where: Base-Base interactions energy: -351.309 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.828 local terms energy: -142.104295 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.639 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -458.141820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.141820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.141820 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -137.332 Base-Backbone interact. energy: 0.969 local terms energy: -132.722960 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -31.449 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -464.831759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.831759 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -153.843 Base-Backbone interact. energy: 1.321 local terms energy: -135.796506 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -335.988361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.988361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988361 (E_RNA) where: Base-Base interactions energy: -212.265 where: short stacking energy: -92.727 Base-Backbone interact. energy: 0.837 local terms energy: -124.560932 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -629.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630760 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -190.217 Base-Backbone interact. energy: -0.264 local terms energy: -189.410760 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316849 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.069 local terms energy: -174.156601 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -44.950 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: 271 Temperature: 1.000000 Total energy: -582.725018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725018 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.259 local terms energy: -164.149394 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.839 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: 271 Temperature: 1.050000 Total energy: -553.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431141 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.035 local terms energy: -162.409109 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -543.767598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767598 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -164.098 Base-Backbone interact. energy: -1.255 local terms energy: -167.562757 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.170 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: 271 Temperature: 1.150000 Total energy: -527.141308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141308 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.385 local terms energy: -143.581805 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -486.005919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005919 (E_RNA) where: Base-Base interactions energy: -351.021 where: short stacking energy: -134.932 Base-Backbone interact. energy: -1.304 local terms energy: -133.681350 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -467.989184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989184 (E_RNA) where: Base-Base interactions energy: -319.123 where: short stacking energy: -142.084 Base-Backbone interact. energy: -1.419 local terms energy: -147.446888 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -34.664 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -423.405237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.405237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.405237 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -124.793 Base-Backbone interact. energy: 0.766 local terms energy: -130.911973 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -370.128910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.128910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.128910 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.601 local terms energy: -117.189993 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -626.631998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.631998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631998 (E_RNA) where: Base-Base interactions energy: -445.542 where: short stacking energy: -192.142 Base-Backbone interact. energy: -0.361 local terms energy: -180.728944 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -56.966 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -585.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576435 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.131 local terms energy: -161.613569 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -583.302014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302014 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -176.834 Base-Backbone interact. energy: 0.293 local terms energy: -165.121955 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -567.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819504 (E_RNA) where: Base-Base interactions energy: -394.410 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.756 local terms energy: -172.653870 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -542.524574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524574 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -175.591 Base-Backbone interact. energy: -1.745 local terms energy: -151.596311 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -539.124383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124383 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.029 local terms energy: -150.750500 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -494.003251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003251 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -147.662 Base-Backbone interact. energy: 0.289 local terms energy: -149.789956 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -458.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.252317 (E_RNA) where: Base-Base interactions energy: -327.079 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.336 local terms energy: -130.838011 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -428.978368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.978368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.978368 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.765 local terms energy: -129.524316 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -32.282 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -360.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.474455 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -103.232 Base-Backbone interact. energy: 0.260 local terms energy: -110.365685 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -624.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.767285 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.400 local terms energy: -169.807087 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -56.646 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: 273 Temperature: 0.950000 Total energy: -605.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067663 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -184.675 Base-Backbone interact. energy: 0.534 local terms energy: -176.945087 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -573.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597925 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.295 local terms energy: -163.814182 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -562.104170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104170 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -159.725 Base-Backbone interact. energy: -1.233 local terms energy: -175.706957 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -538.896367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.896367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.896367 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.058 local terms energy: -163.061486 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -496.961516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961516 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.119 local terms energy: -138.845294 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -479.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.177093 (E_RNA) where: Base-Base interactions energy: -338.365 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.122 local terms energy: -140.690370 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -34.706 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -473.572173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.572173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572173 (E_RNA) where: Base-Base interactions energy: -325.831 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.399 local terms energy: -147.342279 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -400.158186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.158186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.158186 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -118.942 Base-Backbone interact. energy: -0.073 local terms energy: -138.147125 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -342.111928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.111928 (E_RNA) where: Base-Base interactions energy: -223.709 where: short stacking energy: -102.140 Base-Backbone interact. energy: 2.436 local terms energy: -120.838651 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -614.672811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672811 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -193.705 Base-Backbone interact. energy: -0.189 local terms energy: -188.053584 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -626.519520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.519520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.519520 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -195.659 Base-Backbone interact. energy: -0.006 local terms energy: -180.645191 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -57.867 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.067778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067778 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -177.606 Base-Backbone interact. energy: -0.688 local terms energy: -163.903228 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -574.609437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609437 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -186.178 Base-Backbone interact. energy: -0.545 local terms energy: -165.399341 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -48.921 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -542.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221621 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.653 local terms energy: -162.985079 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -46.316 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: 274 Temperature: 1.150000 Total energy: -502.588610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.588610 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -151.981 Base-Backbone interact. energy: 1.843 local terms energy: -139.214368 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.025 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -469.344866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.344866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344866 (E_RNA) where: Base-Base interactions energy: -330.354 where: short stacking energy: -132.898 Base-Backbone interact. energy: 0.020 local terms energy: -139.010648 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -34.090 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -453.607545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.607545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.607545 (E_RNA) where: Base-Base interactions energy: -303.952 where: short stacking energy: -136.190 Base-Backbone interact. energy: -1.496 local terms energy: -148.159350 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -33.605 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -413.837325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.837325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.837325 (E_RNA) where: Base-Base interactions energy: -266.782 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.327 local terms energy: -146.728548 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -337.329046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.329046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329046 (E_RNA) where: Base-Base interactions energy: -213.070 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.671 local terms energy: -123.588007 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -610.804754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.804754 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -192.047 Base-Backbone interact. energy: -1.598 local terms energy: -183.681978 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -53.981 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.999216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999216 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -186.803 Base-Backbone interact. energy: -0.204 local terms energy: -189.160059 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -589.309406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309406 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.439 local terms energy: -166.693129 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -567.959725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959725 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -171.402 Base-Backbone interact. energy: 0.507 local terms energy: -173.210004 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -559.519165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519165 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -171.102 Base-Backbone interact. energy: -2.214 local terms energy: -160.751381 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -518.895872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.895872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895872 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -159.125 Base-Backbone interact. energy: -1.922 local terms energy: -130.212220 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -470.017034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017034 (E_RNA) where: Base-Base interactions energy: -331.268 where: short stacking energy: -150.611 Base-Backbone interact. energy: -1.130 local terms energy: -137.618880 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -419.788045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.788045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.788045 (E_RNA) where: Base-Base interactions energy: -281.283 where: short stacking energy: -112.822 Base-Backbone interact. energy: -1.727 local terms energy: -136.778525 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -419.125543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.125543 (E_RNA) where: Base-Base interactions energy: -287.128 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.707 local terms energy: -131.289908 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -359.402509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.402509 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.817 local terms energy: -120.910704 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -616.688942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.688942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.688942 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -188.039 Base-Backbone interact. energy: -0.683 local terms energy: -181.574696 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -620.373913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.373913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.373913 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.371 local terms energy: -184.287531 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -23.381 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.152268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152268 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.587 local terms energy: -160.565322 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -562.281426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281426 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.266 local terms energy: -170.057269 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.082 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -551.289377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289377 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.276 local terms energy: -156.156921 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -530.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510184 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -159.148 Base-Backbone interact. energy: -1.125 local terms energy: -145.246350 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -38.543 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -465.201723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201723 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.248 local terms energy: -132.816038 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -417.922410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.922410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.922410 (E_RNA) where: Base-Base interactions energy: -294.072 where: short stacking energy: -120.737 Base-Backbone interact. energy: -1.246 local terms energy: -122.604510 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -362.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.122881 (E_RNA) where: Base-Base interactions energy: -240.020 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.861 local terms energy: -121.242300 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -448.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589733 (E_RNA) where: Base-Base interactions energy: -321.680 where: short stacking energy: -135.757 Base-Backbone interact. energy: -1.010 local terms energy: -125.899659 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -629.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714724 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -198.082 Base-Backbone interact. energy: -0.011 local terms energy: -183.254542 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -587.966799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966799 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.875 local terms energy: -187.293045 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.866 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -592.664608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664608 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -183.086 Base-Backbone interact. energy: -1.451 local terms energy: -181.173099 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -565.776633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776633 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -174.304 Base-Backbone interact. energy: 0.197 local terms energy: -169.273402 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -572.162979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162979 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.523 local terms energy: -169.899832 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -521.491183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.491183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.491183 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -160.411 Base-Backbone interact. energy: 0.315 local terms energy: -158.847855 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -459.854283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.854283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854283 (E_RNA) where: Base-Base interactions energy: -320.444 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.025 local terms energy: -139.385559 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -34.242 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: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -410.591902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591902 (E_RNA) where: Base-Base interactions energy: -286.393 where: short stacking energy: -123.534 Base-Backbone interact. energy: 1.419 local terms energy: -125.617966 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -372.109300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.109300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.109300 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -105.821 Base-Backbone interact. energy: -1.129 local terms energy: -121.710573 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -392.256533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256533 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.622 local terms energy: -119.915335 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -22.830 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -638.006468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.006468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.006468 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -190.972 Base-Backbone interact. energy: -0.020 local terms energy: -202.233851 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -57.941 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259112 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.211 local terms energy: -174.194542 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -584.753947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.753947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753947 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -178.228 Base-Backbone interact. energy: -1.066 local terms energy: -169.575800 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.140 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: 278 Temperature: 1.050000 Total energy: -559.996484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996484 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -165.945 Base-Backbone interact. energy: -1.020 local terms energy: -170.559071 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.509 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: 278 Temperature: 1.100000 Total energy: -546.636450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636450 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.695 local terms energy: -152.396652 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -38.683 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -548.849813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849813 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -168.667 Base-Backbone interact. energy: 0.091 local terms energy: -161.573909 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -447.892503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.892503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.892503 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -149.202 Base-Backbone interact. energy: 0.785 local terms energy: -142.706044 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.335 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -409.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777350 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.969 local terms energy: -129.323215 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -444.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445635 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.222 local terms energy: -135.533242 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -355.612994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612994 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -102.039 Base-Backbone interact. energy: 0.793 local terms energy: -114.998736 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -623.001051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.001051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.001051 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -181.647 Base-Backbone interact. energy: -0.038 local terms energy: -185.318167 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -584.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396647 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.835 local terms energy: -175.386955 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073176 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.422 local terms energy: -173.959171 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -557.179141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.179141 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.475 local terms energy: -169.065904 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -550.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.226897 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.112 local terms energy: -160.586117 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -549.447323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447323 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.020 local terms energy: -163.153516 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -461.526711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.526711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526711 (E_RNA) where: Base-Base interactions energy: -330.520 where: short stacking energy: -150.903 Base-Backbone interact. energy: -1.038 local terms energy: -129.968884 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.404 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -446.320449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.320449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320449 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.636 local terms energy: -123.857978 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -380.865993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.865993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.865993 (E_RNA) where: Base-Base interactions energy: -260.745 where: short stacking energy: -110.608 Base-Backbone interact. energy: 0.291 local terms energy: -120.412120 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -377.454164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.454164 (E_RNA) where: Base-Base interactions energy: -265.970 where: short stacking energy: -112.218 Base-Backbone interact. energy: -1.345 local terms energy: -110.138830 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -623.291430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.291430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.291430 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -188.914 Base-Backbone interact. energy: -0.060 local terms energy: -183.359062 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -53.881 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -615.011661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.011661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011661 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.140 local terms energy: -183.613731 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -26.341 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -569.169437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169437 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -167.715 Base-Backbone interact. energy: 0.305 local terms energy: -162.486903 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -554.312342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312342 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.100 local terms energy: -154.467608 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -564.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606843 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -171.982 Base-Backbone interact. energy: -1.072 local terms energy: -161.469175 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -45.838 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.837931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837931 (E_RNA) where: Base-Base interactions energy: -379.290 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.284 local terms energy: -161.264619 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -482.631185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.631185 (E_RNA) where: Base-Base interactions energy: -335.890 where: short stacking energy: -145.706 Base-Backbone interact. energy: 0.013 local terms energy: -146.754367 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -433.556050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.556050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556050 (E_RNA) where: Base-Base interactions energy: -290.008 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.175 local terms energy: -143.372765 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -388.067554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067554 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.143 local terms energy: -129.199188 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -29.303 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -337.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.946576 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -101.922 Base-Backbone interact. energy: 1.294 local terms energy: -116.254528 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -598.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601589 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -186.121 Base-Backbone interact. energy: -0.158 local terms energy: -176.841375 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -625.202443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.202443 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -192.521 Base-Backbone interact. energy: -1.027 local terms energy: -183.779823 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -579.395267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395267 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -161.524 Base-Backbone interact. energy: -1.150 local terms energy: -162.210390 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -568.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986898 (E_RNA) where: Base-Base interactions energy: -406.222 where: short stacking energy: -179.403 Base-Backbone interact. energy: -0.761 local terms energy: -162.003661 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -557.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.320102 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.811 local terms energy: -153.918545 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -548.892046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892046 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -155.983 Base-Backbone interact. energy: -1.026 local terms energy: -163.363447 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -493.036168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.036168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036168 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.257 local terms energy: -159.728395 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -412.262514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.262514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.262514 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -118.363 Base-Backbone interact. energy: 0.486 local terms energy: -140.242981 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -397.436349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.436349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.436349 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -105.474 Base-Backbone interact. energy: -1.291 local terms energy: -124.933384 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -17.133 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: 281 Temperature: 1.350000 Total energy: -353.310916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.310916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.310916 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -97.306 Base-Backbone interact. energy: 0.137 local terms energy: -135.266550 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -621.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.610792 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.415 local terms energy: -179.966046 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.612904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612904 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -181.842 Base-Backbone interact. energy: -0.142 local terms energy: -171.925007 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.936 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: 282 Temperature: 1.000000 Total energy: -581.441983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441983 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.316 local terms energy: -180.429642 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -569.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956555 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -157.187 Base-Backbone interact. energy: 2.944 local terms energy: -169.962064 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -551.083661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083661 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.155 local terms energy: -162.752790 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -542.122071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122071 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.645 local terms energy: -151.120323 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -486.891138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891138 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -159.767 Base-Backbone interact. energy: 0.115 local terms energy: -146.463820 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -416.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824295 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -130.749 Base-Backbone interact. energy: 0.763 local terms energy: -150.535322 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -395.072423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072423 (E_RNA) where: Base-Base interactions energy: -268.165 where: short stacking energy: -128.580 Base-Backbone interact. energy: 0.016 local terms energy: -126.923862 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -334.984617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.984617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.984617 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -101.935 Base-Backbone interact. energy: -2.089 local terms energy: -114.513206 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -631.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245238 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -201.161 Base-Backbone interact. energy: -0.046 local terms energy: -186.913258 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -57.430 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -575.744507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744507 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -167.807 Base-Backbone interact. energy: 0.785 local terms energy: -168.239937 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -577.871513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.871513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871513 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.088 local terms energy: -167.676198 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -52.204 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -566.147101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147101 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.184 local terms energy: -168.903414 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.550 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: 283 Temperature: 1.100000 Total energy: -549.622064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622064 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -168.390 Base-Backbone interact. energy: -1.032 local terms energy: -154.011102 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -15.336 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -526.247133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247133 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.083 local terms energy: -147.576192 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -38.457 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -492.736110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736110 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -156.818 Base-Backbone interact. energy: 1.525 local terms energy: -159.596014 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -418.573664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.573664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.573664 (E_RNA) where: Base-Base interactions energy: -290.731 where: short stacking energy: -136.451 Base-Backbone interact. energy: 3.872 local terms energy: -131.714062 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -381.932046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932046 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -98.985 Base-Backbone interact. energy: -0.202 local terms energy: -139.080060 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.648 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -363.658490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658490 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.316 local terms energy: -123.283325 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -617.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.677684 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -181.527 Base-Backbone interact. energy: -0.223 local terms energy: -186.151956 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -58.582 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -588.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391977 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.893 local terms energy: -191.024917 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.692 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -570.571485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571485 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -179.360 Base-Backbone interact. energy: 0.694 local terms energy: -154.780135 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -576.275421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275421 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.437 local terms energy: -172.275115 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -49.206 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -546.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751657 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.982 local terms energy: -156.009271 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.500 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: 284 Temperature: 1.150000 Total energy: -521.951019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.951019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951019 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.259 local terms energy: -145.053181 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.407 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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -489.818644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818644 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.072 local terms energy: -131.021807 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -402.271436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.271436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271436 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.056 local terms energy: -134.207719 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -392.124425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124425 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -120.599 Base-Backbone interact. energy: 1.194 local terms energy: -136.875251 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -274.644297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.644297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.644297 (E_RNA) where: Base-Base interactions energy: -152.949 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.652 local terms energy: -121.042634 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.329 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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -623.703520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.703520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.703520 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.007 local terms energy: -181.259082 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -54.381 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -580.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509625 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.317 local terms energy: -171.929431 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -572.536406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536406 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -177.694 Base-Backbone interact. energy: -0.206 local terms energy: -169.361797 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.241661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241661 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -169.844 Base-Backbone interact. energy: 0.531 local terms energy: -163.499819 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -530.860971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860971 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.583 local terms energy: -149.015545 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -540.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241072 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -148.401 Base-Backbone interact. energy: 0.261 local terms energy: -149.915011 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -487.849941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.849941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.849941 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -138.446 Base-Backbone interact. energy: 4.843 local terms energy: -153.204510 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -393.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.782237 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -123.483 Base-Backbone interact. energy: -1.602 local terms energy: -132.869329 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -27.752 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -415.392919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.392919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.392919 (E_RNA) where: Base-Base interactions energy: -299.670 where: short stacking energy: -123.401 Base-Backbone interact. energy: -1.019 local terms energy: -114.703701 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -267.297437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.297437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.297437 (E_RNA) where: Base-Base interactions energy: -151.821 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.176 local terms energy: -115.301123 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -20.710 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -614.028797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.028797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.028797 (E_RNA) where: Base-Base interactions energy: -451.749 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.054 local terms energy: -162.225874 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -578.161267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161267 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.138 local terms energy: -178.092354 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.610263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610263 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -192.067 Base-Backbone interact. energy: -0.683 local terms energy: -180.230078 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -573.699501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699501 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.189 local terms energy: -170.583858 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -27.361 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -558.169875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169875 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.018 local terms energy: -163.652514 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -520.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348372 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -157.132 Base-Backbone interact. energy: 1.651 local terms energy: -157.175647 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -485.975824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.975824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.975824 (E_RNA) where: Base-Base interactions energy: -347.410 where: short stacking energy: -154.883 Base-Backbone interact. energy: 1.722 local terms energy: -140.288424 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -38.112 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -356.334816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.334816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.334816 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -107.674 Base-Backbone interact. energy: 0.637 local terms energy: -113.855010 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -370.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992740 (E_RNA) where: Base-Base interactions energy: -254.847 where: short stacking energy: -103.623 Base-Backbone interact. energy: 0.906 local terms energy: -117.051007 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -273.147173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.147173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.147173 (E_RNA) where: Base-Base interactions energy: -149.621 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.471 local terms energy: -123.055013 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -16.748 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -624.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.460889 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -189.429 Base-Backbone interact. energy: -1.186 local terms energy: -183.056521 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583186 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -178.223 Base-Backbone interact. energy: -1.415 local terms energy: -176.224565 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -25.790 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -569.467157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467157 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -168.118 Base-Backbone interact. energy: 0.808 local terms energy: -177.027956 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -560.142070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142070 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.196 local terms energy: -166.643930 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.877 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -557.424453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.424453 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -159.097 Base-Backbone interact. energy: -1.634 local terms energy: -162.572194 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.346 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: 287 Temperature: 1.150000 Total energy: -556.894615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894615 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.544 local terms energy: -158.057917 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -485.162706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.162706 (E_RNA) where: Base-Base interactions energy: -336.576 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.057 local terms energy: -148.529572 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -387.262922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.262922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.262922 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.455 local terms energy: -135.354038 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -21.957 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -362.243090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.243090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243090 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.094 local terms energy: -123.784328 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -288.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581590 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.429 local terms energy: -111.562571 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -615.246759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.246759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.246759 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -195.505 Base-Backbone interact. energy: -0.197 local terms energy: -182.531833 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -619.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.189513 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -189.981 Base-Backbone interact. energy: -0.178 local terms energy: -185.596368 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -577.832228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832228 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -182.115 Base-Backbone interact. energy: -0.105 local terms energy: -177.250684 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -554.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063490 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.330 local terms energy: -172.222614 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.483 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -553.231188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231188 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.537 local terms energy: -161.353425 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -513.877575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877575 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -149.703 Base-Backbone interact. energy: -1.487 local terms energy: -142.368301 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -36.670 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -455.287843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.287843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.287843 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -142.360 Base-Backbone interact. energy: -1.197 local terms energy: -131.812557 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -398.202446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.202446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202446 (E_RNA) where: Base-Base interactions energy: -273.555 where: short stacking energy: -112.286 Base-Backbone interact. energy: 0.196 local terms energy: -124.842642 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -383.508252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508252 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -106.447 Base-Backbone interact. energy: 0.750 local terms energy: -139.494330 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -18.133 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -288.623768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623768 (E_RNA) where: Base-Base interactions energy: -171.285 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.364 local terms energy: -116.974666 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -611.433331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433331 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -187.385 Base-Backbone interact. energy: -1.277 local terms energy: -180.732812 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.884 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -571.869007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.869007 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.120 local terms energy: -178.569844 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.718203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718203 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.227 local terms energy: -190.536267 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -558.061954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061954 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -175.108 Base-Backbone interact. energy: 1.325 local terms energy: -170.663525 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -561.841738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841738 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.762 local terms energy: -158.588809 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -522.327657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.327657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327657 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.967 local terms energy: -157.066681 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -36.636 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -489.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922397 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.467 local terms energy: -132.733118 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -431.188152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.188152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.188152 (E_RNA) where: Base-Base interactions energy: -297.770 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.124 local terms energy: -133.294418 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -363.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888609 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -100.739 Base-Backbone interact. energy: -0.266 local terms energy: -130.027890 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -13.469 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -275.832419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.832419 (E_RNA) where: Base-Base interactions energy: -159.685 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.155 local terms energy: -115.992100 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.013436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013436 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.647 local terms energy: -177.591872 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -585.005234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005234 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.696 local terms energy: -180.431994 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -606.411285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411285 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -172.648 Base-Backbone interact. energy: -1.056 local terms energy: -174.988481 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -21.709 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -540.169580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169580 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.011 local terms energy: -159.703392 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -557.929788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929788 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.883 local terms energy: -169.785983 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.784 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: 290 Temperature: 1.150000 Total energy: -526.527822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.527822 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.074 local terms energy: -151.425072 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.612 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -466.273304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.273304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.273304 (E_RNA) where: Base-Base interactions energy: -322.389 where: short stacking energy: -143.405 Base-Backbone interact. energy: 4.891 local terms energy: -148.775463 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -465.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935914 (E_RNA) where: Base-Base interactions energy: -332.925 where: short stacking energy: -136.955 Base-Backbone interact. energy: 3.165 local terms energy: -136.176057 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -358.238282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238282 (E_RNA) where: Base-Base interactions energy: -251.884 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.240 local terms energy: -106.114624 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -310.861710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.861710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.861710 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.587 local terms energy: -113.031245 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.383520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383520 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.511 local terms energy: -178.583521 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.417419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417419 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -177.183 Base-Backbone interact. energy: -1.007 local terms energy: -172.001402 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.642 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615018 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.005 local terms energy: -172.029064 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -565.321137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321137 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.468 local terms energy: -169.695541 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -46.351 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -545.719844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.719844 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.569 local terms energy: -158.369023 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.514402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.514402 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.024 local terms energy: -156.264806 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -470.432190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.432190 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -137.122 Base-Backbone interact. energy: -2.149 local terms energy: -139.916043 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -453.738785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.738785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.738785 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.066 local terms energy: -144.762230 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.053 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -341.884809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884809 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.256 local terms energy: -111.907644 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -381.633002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.633002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.633002 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -123.599 Base-Backbone interact. energy: -0.541 local terms energy: -122.904642 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -26.049 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -603.445116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445116 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.795 local terms energy: -173.878918 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -21.904 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -616.383784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.383784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.383784 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -188.306 Base-Backbone interact. energy: -0.920 local terms energy: -176.657395 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -28.482 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -574.969467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969467 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.615 local terms energy: -158.208127 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -50.317 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -561.654056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654056 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.008 local terms energy: -166.592997 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -545.278935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.278935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.278935 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.003 local terms energy: -176.390192 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -52.378 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -524.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.136101 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -147.641 Base-Backbone interact. energy: -1.177 local terms energy: -158.587116 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -470.743948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743948 (E_RNA) where: Base-Base interactions energy: -323.250 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.093 local terms energy: -147.400744 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -36.745 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -430.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.079242 (E_RNA) where: Base-Base interactions energy: -297.871 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.112 local terms energy: -132.095807 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -416.315691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.315691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315691 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.260 local terms energy: -141.393861 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -349.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.112307 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.399 local terms energy: -116.526918 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.544669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544669 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.360 local terms energy: -184.148242 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -582.867997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867997 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.497 local terms energy: -167.940679 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -593.343062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343062 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.102 local terms energy: -169.101852 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -546.524954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.524954 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.590 local terms energy: -160.446196 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.510 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -551.603255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.603255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603255 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.414 local terms energy: -169.249960 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -539.889383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889383 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.191 local terms energy: -164.579843 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.750 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -466.651297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.651297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.651297 (E_RNA) where: Base-Base interactions energy: -314.121 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.286 local terms energy: -152.244481 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.770 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -465.513716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513716 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -148.804 Base-Backbone interact. energy: 0.845 local terms energy: -141.497474 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -459.087687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087687 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -145.125 Base-Backbone interact. energy: 2.595 local terms energy: -144.828702 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -355.345912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345912 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.452 local terms energy: -102.654517 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498806 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -177.200 Base-Backbone interact. energy: -2.000 local terms energy: -171.929710 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -51.909 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.222741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222741 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -189.642 Base-Backbone interact. energy: -0.640 local terms energy: -182.997017 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -599.120636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120636 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.133 local terms energy: -173.466165 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -51.455 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -554.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077453 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.961 local terms energy: -151.171086 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -538.008600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008600 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -159.358 Base-Backbone interact. energy: 0.451 local terms energy: -154.088350 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -43.400 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -519.649102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.649102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649102 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.917 local terms energy: -151.909508 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -467.386951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.386951 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.180 local terms energy: -139.429500 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -463.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310569 (E_RNA) where: Base-Base interactions energy: -330.565 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.445 local terms energy: -132.300464 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -459.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141444 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -145.404 Base-Backbone interact. energy: 1.570 local terms energy: -122.178831 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -339.946693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.946693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.946693 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -116.971 Base-Backbone interact. energy: 1.932 local terms energy: -114.008865 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.088757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088757 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.231 local terms energy: -179.137281 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.469905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469905 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.004 local terms energy: -177.781584 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -54.585 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -582.683363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683363 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.039 local terms energy: -168.866203 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.078 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: 295 Temperature: 1.050000 Total energy: -564.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727524 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.455 local terms energy: -171.263434 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -555.708625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708625 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -164.546 Base-Backbone interact. energy: 0.346 local terms energy: -158.108896 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.721 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -482.393820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393820 (E_RNA) where: Base-Base interactions energy: -324.130 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.231 local terms energy: -158.033239 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -521.823177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823177 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.055 local terms energy: -160.645203 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -463.547391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.547391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547391 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.616 local terms energy: -132.008062 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -443.676571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.676571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.676571 (E_RNA) where: Base-Base interactions energy: -299.485 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.744 local terms energy: -143.447648 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -354.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.124973 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -106.014 Base-Backbone interact. energy: 1.817 local terms energy: -124.101077 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -615.695962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.695962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695962 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.456 local terms energy: -181.747274 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -599.117456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117456 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.200 local terms energy: -175.231319 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -50.068 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -569.186463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186463 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.477 local terms energy: -167.785468 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.512780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512780 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.296 local terms energy: -163.578587 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -43.736 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -570.784641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784641 (E_RNA) where: Base-Base interactions energy: -404.936 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.199 local terms energy: -165.649419 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -513.947919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947919 (E_RNA) where: Base-Base interactions energy: -359.883 where: short stacking energy: -166.047 Base-Backbone interact. energy: 1.595 local terms energy: -155.660338 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -511.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.305512 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.059 local terms energy: -153.257982 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -476.740688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740688 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.390 local terms energy: -152.522489 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.825 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -473.398209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.398209 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -137.090 Base-Backbone interact. energy: -1.012 local terms energy: -137.598546 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.026 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -343.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444318 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.513 local terms energy: -97.689531 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -623.730686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.730686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.730686 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -182.837 Base-Backbone interact. energy: -0.943 local terms energy: -184.221853 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -614.585398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585398 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.384 local terms energy: -176.527055 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -53.274 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -572.795535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795535 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.248 local terms energy: -174.446998 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.679 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -566.579844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579844 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.823 local terms energy: -166.434391 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -533.544353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.544353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544353 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.061 local terms energy: -141.292735 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -486.387955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387955 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.807 local terms energy: -158.457044 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -35.699 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -496.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281854 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.769 local terms energy: -150.499730 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -502.929819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929819 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.684 local terms energy: -143.575248 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -459.088264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.088264 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -131.982 Base-Backbone interact. energy: 1.041 local terms energy: -126.085536 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -27.464 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -344.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.067985 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.423 local terms energy: -115.122286 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -620.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.201249 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.982 local terms energy: -174.250478 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -53.479 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -579.893736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893736 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.255 local terms energy: -172.776810 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -45.598 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -570.458057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.458057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458057 (E_RNA) where: Base-Base interactions energy: -401.100 where: short stacking energy: -179.540 Base-Backbone interact. energy: 0.317 local terms energy: -169.675383 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -572.904997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904997 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -178.746 Base-Backbone interact. energy: 2.292 local terms energy: -172.359751 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -539.477202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.477202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.477202 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.201 local terms energy: -147.102595 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -509.462855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.462855 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.077 local terms energy: -147.734451 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -44.445 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -500.164751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164751 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.058 local terms energy: -148.788238 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -44.568 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -462.004207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004207 (E_RNA) where: Base-Base interactions energy: -305.596 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.347 local terms energy: -156.061559 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -34.789 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -478.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.539791 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.258 local terms energy: -142.585767 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -39.845 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -348.756092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.756092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.756092 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.614 local terms energy: -126.756325 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -625.771855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.771855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.771855 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -177.879 Base-Backbone interact. energy: -1.465 local terms energy: -183.468008 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -594.298688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298688 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -170.117 Base-Backbone interact. energy: -1.939 local terms energy: -171.095722 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -563.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.222563 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.455 local terms energy: -172.824469 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -584.520876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520876 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -178.632 Base-Backbone interact. energy: 0.970 local terms energy: -172.082968 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -555.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720502 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -165.034 Base-Backbone interact. energy: 0.021 local terms energy: -153.566045 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.092 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -510.313182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313182 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -161.566 Base-Backbone interact. energy: -1.001 local terms energy: -147.531639 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -516.486882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.486882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486882 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.722 local terms energy: -154.578399 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.139648 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -147.601 Base-Backbone interact. energy: -1.218 local terms energy: -139.106151 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -471.882174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882174 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.130 local terms energy: -136.657765 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -349.427149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.427149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427149 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.266 local terms energy: -115.084213 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -19.912 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -620.311100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.311100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.311100 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.043 local terms energy: -189.606356 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -596.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278806 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.490 local terms energy: -170.538986 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294968 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.624 local terms energy: -178.968673 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.674 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -561.528224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528224 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -167.951 Base-Backbone interact. energy: -1.207 local terms energy: -167.688403 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -514.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952587 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.730 local terms energy: -149.958577 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -45.301 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: 300 Temperature: 1.150000 Total energy: -536.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.728530 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.248 local terms energy: -161.720581 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -497.551229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551229 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.129 local terms energy: -141.982453 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.066807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066807 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.382 local terms energy: -148.803587 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -41.640 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -482.328432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328432 (E_RNA) where: Base-Base interactions energy: -339.051 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.190 local terms energy: -143.467854 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.076 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -334.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.858834 (E_RNA) where: Base-Base interactions energy: -220.471 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.911 local terms energy: -113.476941 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -19.167 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -631.093467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.093467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.093467 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -186.504 Base-Backbone interact. energy: -0.327 local terms energy: -196.706380 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192750 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -180.504 Base-Backbone interact. energy: -0.193 local terms energy: -183.253883 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -54.435 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -582.597509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597509 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.284 local terms energy: -165.944325 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -50.211 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: 301 Temperature: 1.050000 Total energy: -519.262401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262401 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -164.741 Base-Backbone interact. energy: 1.188 local terms energy: -151.602986 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -539.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.941904 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.222 local terms energy: -154.248187 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -42.400 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: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -530.332109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332109 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -152.708 Base-Backbone interact. energy: -1.022 local terms energy: -141.887886 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -461.283746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.283746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.283746 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.013 local terms energy: -145.578066 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -475.920181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920181 (E_RNA) where: Base-Base interactions energy: -329.367 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.145 local terms energy: -146.408459 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -442.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.306960 (E_RNA) where: Base-Base interactions energy: -301.580 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.894 local terms energy: -139.833248 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -361.407507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407507 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -108.718 Base-Backbone interact. energy: -1.197 local terms energy: -121.320995 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -614.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201163 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.357 local terms energy: -184.059347 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -611.205891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.205891 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -190.606 Base-Backbone interact. energy: -0.175 local terms energy: -176.295716 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.467 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -585.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832573 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.591 local terms energy: -166.569332 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -46.504 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -535.492232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492232 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -170.368 Base-Backbone interact. energy: -1.475 local terms energy: -163.259339 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.979 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: 302 Temperature: 1.100000 Total energy: -552.838521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.838521 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -166.079 Base-Backbone interact. energy: -1.525 local terms energy: -142.345128 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -536.184217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.184217 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -165.407 Base-Backbone interact. energy: 0.306 local terms energy: -159.127345 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -484.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.842608 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.767 local terms energy: -141.062687 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -472.941582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941582 (E_RNA) where: Base-Base interactions energy: -337.748 where: short stacking energy: -144.673 Base-Backbone interact. energy: 1.364 local terms energy: -136.558324 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -450.354735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.354735 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -137.190 Base-Backbone interact. energy: 1.270 local terms energy: -132.324629 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -34.981 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -365.378947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.378947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.378947 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -109.239 Base-Backbone interact. energy: 1.958 local terms energy: -112.060930 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -619.589344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.589344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.589344 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -187.667 Base-Backbone interact. energy: -0.632 local terms energy: -189.006397 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.309758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309758 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -184.011 Base-Backbone interact. energy: -1.149 local terms energy: -175.173363 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -53.074 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: 303 Temperature: 1.000000 Total energy: -573.893461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893461 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.324 local terms energy: -176.731436 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -43.439 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.510531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510531 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.154 local terms energy: -161.579792 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -46.596 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -562.828039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828039 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.173 local terms energy: -172.364003 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.838 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -540.010015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.010015 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.054 local terms energy: -153.641685 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -44.302 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -492.890616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.890616 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -144.450 Base-Backbone interact. energy: -1.747 local terms energy: -136.820987 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -455.441500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.441500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441500 (E_RNA) where: Base-Base interactions energy: -315.947 where: short stacking energy: -134.692 Base-Backbone interact. energy: -1.665 local terms energy: -137.828631 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -446.740372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.740372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.740372 (E_RNA) where: Base-Base interactions energy: -312.295 where: short stacking energy: -136.654 Base-Backbone interact. energy: 1.456 local terms energy: -135.901081 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -358.491123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.491123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.491123 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.510 local terms energy: -116.869406 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -597.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251496 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -180.844 Base-Backbone interact. energy: -0.361 local terms energy: -180.195858 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163304 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -173.030 Base-Backbone interact. energy: -1.061 local terms energy: -181.094181 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -589.498464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498464 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.355 local terms energy: -171.245180 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -529.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648967 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.101 local terms energy: -169.767689 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -44.829 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -561.954983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954983 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.143 local terms energy: -165.618574 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -44.115 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: 304 Temperature: 1.150000 Total energy: -547.116182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116182 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.288 local terms energy: -154.157277 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -529.297060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297060 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.028 local terms energy: -145.523710 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -450.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.691859 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.629 local terms energy: -134.576191 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -355.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.546549 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -110.264 Base-Backbone interact. energy: -1.582 local terms energy: -121.949316 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -433.858249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.858249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.858249 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.831 local terms energy: -137.692564 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -597.728037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728037 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.141 local terms energy: -176.371216 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -46.208 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -593.686691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686691 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.442 local terms energy: -170.001997 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.958 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.584505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584505 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -180.750 Base-Backbone interact. energy: -0.869 local terms energy: -164.133693 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -566.747626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747626 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.087 local terms energy: -170.386178 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -45.024 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -522.447461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.447461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.447461 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.081 local terms energy: -150.117458 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -22.727 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: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -547.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986285 (E_RNA) where: Base-Base interactions energy: -384.528 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.133 local terms energy: -163.324776 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -529.757566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757566 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -155.627 Base-Backbone interact. energy: 0.944 local terms energy: -148.873103 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -40.260 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -445.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.115691 (E_RNA) where: Base-Base interactions energy: -310.279 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.090 local terms energy: -134.746431 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -372.414647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.414647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.414647 (E_RNA) where: Base-Base interactions energy: -245.443 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.480 local terms energy: -126.491169 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -430.021784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.021784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.021784 (E_RNA) where: Base-Base interactions energy: -300.502 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.478 local terms energy: -129.041289 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -32.902 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.338604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.338604 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.294 local terms energy: -179.695860 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.771259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771259 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -191.275 Base-Backbone interact. energy: -0.553 local terms energy: -167.104217 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -605.068673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068673 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -178.152 Base-Backbone interact. energy: -0.317 local terms energy: -180.122854 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -56.991 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -575.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556901 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -176.375 Base-Backbone interact. energy: -0.120 local terms energy: -175.204514 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -545.689899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689899 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.025 local terms energy: -153.953747 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -46.244 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -502.974872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974872 (E_RNA) where: Base-Base interactions energy: -354.628 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.194 local terms energy: -148.152502 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -524.233931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233931 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.694 local terms energy: -152.906784 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -39.432 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -438.318416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.318416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.318416 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -133.755 Base-Backbone interact. energy: 1.031 local terms energy: -138.226720 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.474 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -453.252235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.252235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.252235 (E_RNA) where: Base-Base interactions energy: -318.567 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.155 local terms energy: -134.529901 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -346.125288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.125288 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.604 local terms energy: -121.348453 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -597.175606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175606 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.235 local terms energy: -176.151168 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -617.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.349518 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -189.198 Base-Backbone interact. energy: -0.153 local terms energy: -185.649121 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -20.629 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: 307 Temperature: 1.000000 Total energy: -579.152124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152124 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.131 local terms energy: -167.341955 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.088 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -550.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381814 (E_RNA) where: Base-Base interactions energy: -374.704 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.567 local terms energy: -175.111278 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -538.733854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733854 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.282 local terms energy: -160.143168 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -531.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.593615 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.707 local terms energy: -154.110518 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -34.687 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -495.752001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.752001 (E_RNA) where: Base-Base interactions energy: -350.705 where: short stacking energy: -152.320 Base-Backbone interact. energy: 0.757 local terms energy: -145.803963 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.446 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -440.144555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.144555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144555 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.943 local terms energy: -134.087788 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -434.782069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.782069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.782069 (E_RNA) where: Base-Base interactions energy: -294.153 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.872 local terms energy: -139.756698 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -337.020057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.020057 (E_RNA) where: Base-Base interactions energy: -220.537 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.235 local terms energy: -116.248731 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -19.648 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -628.107462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.107462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.107462 (E_RNA) where: Base-Base interactions energy: -453.506 where: short stacking energy: -184.593 Base-Backbone interact. energy: 0.076 local terms energy: -174.677827 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -55.272 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -591.412774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412774 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -171.945 Base-Backbone interact. energy: -1.777 local terms energy: -167.515351 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -563.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540530 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.053 local terms energy: -167.966441 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -566.109565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109565 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.537 local terms energy: -169.222304 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -44.136 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -544.404074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404074 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.754 local terms energy: -155.783669 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -546.425092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425092 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.832 local terms energy: -150.624168 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -43.192 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -498.477714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477714 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -152.925 Base-Backbone interact. energy: 1.616 local terms energy: -149.825739 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -475.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019782 (E_RNA) where: Base-Base interactions energy: -327.000 where: short stacking energy: -153.056 Base-Backbone interact. energy: 1.612 local terms energy: -149.631891 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.548 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -418.584045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.584045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.584045 (E_RNA) where: Base-Base interactions energy: -297.596 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.753 local terms energy: -120.234687 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -338.143422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.143422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.143422 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.302 local terms energy: -104.211202 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -626.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.809518 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.004 local terms energy: -184.479971 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -565.945780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945780 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.411 local terms energy: -173.895047 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -571.837731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837731 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.249 local terms energy: -167.832262 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -550.673252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673252 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.570 local terms energy: -169.970680 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -47.594 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -559.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307370 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -159.582 Base-Backbone interact. energy: 0.104 local terms energy: -156.221626 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -541.327577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327577 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -168.784 Base-Backbone interact. energy: 0.296 local terms energy: -144.488470 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -472.845798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845798 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.697 local terms energy: -144.644100 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.119347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119347 (E_RNA) where: Base-Base interactions energy: -353.193 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.255 local terms energy: -137.671614 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -421.988909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.988909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.988909 (E_RNA) where: Base-Base interactions energy: -292.902 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.178 local terms energy: -128.908883 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -352.452490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.452490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452490 (E_RNA) where: Base-Base interactions energy: -234.369 where: short stacking energy: -99.546 Base-Backbone interact. energy: 0.575 local terms energy: -118.658125 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -624.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.692075 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -185.404 Base-Backbone interact. energy: -0.611 local terms energy: -178.256506 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -56.106 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -566.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186922 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -167.547 Base-Backbone interact. energy: -1.087 local terms energy: -163.200763 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -572.269151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269151 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.465 local terms energy: -175.257237 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -568.714962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714962 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.204 local terms energy: -159.749895 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -545.599369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599369 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.033 local terms energy: -157.375923 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -44.644 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -558.010075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010075 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.617 local terms energy: -161.660302 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -513.297054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297054 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.053 local terms energy: -144.496000 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -41.499 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -494.366669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.366669 (E_RNA) where: Base-Base interactions energy: -356.187 where: short stacking energy: -146.663 Base-Backbone interact. energy: -1.373 local terms energy: -136.806245 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -42.380 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -412.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.263309 (E_RNA) where: Base-Base interactions energy: -276.510 where: short stacking energy: -127.220 Base-Backbone interact. energy: 0.435 local terms energy: -136.188685 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -360.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764145 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.395 local terms energy: -124.339328 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -632.933253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.933253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933253 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -191.152 Base-Backbone interact. energy: -0.043 local terms energy: -189.672115 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545922 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.666 local terms energy: -174.778617 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -46.776 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: 311 Temperature: 1.000000 Total energy: -570.846702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846702 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.525 local terms energy: -171.315217 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -567.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230870 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.377 local terms energy: -162.574911 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -550.378584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378584 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.118 local terms energy: -154.664950 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -555.924209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924209 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.530 local terms energy: -160.478601 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -493.464570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464570 (E_RNA) where: Base-Base interactions energy: -343.405 where: short stacking energy: -152.969 Base-Backbone interact. energy: -1.464 local terms energy: -148.595070 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.034 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: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -471.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257480 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.118 local terms energy: -141.478469 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -377.062036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.062036 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.600 local terms energy: -122.352778 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -370.053885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.053885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.053885 (E_RNA) where: Base-Base interactions energy: -237.925 where: short stacking energy: -109.678 Base-Backbone interact. energy: 1.878 local terms energy: -134.007016 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -629.430706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.430706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.430706 (E_RNA) where: Base-Base interactions energy: -457.882 where: short stacking energy: -199.326 Base-Backbone interact. energy: -0.751 local terms energy: -170.798256 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -57.718 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.873807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873807 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.371 local terms energy: -163.325062 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.135 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961996 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.258 local terms energy: -179.837269 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -552.481261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481261 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.911 local terms energy: -170.005902 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -563.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941857 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.608 local terms energy: -167.220961 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -543.582647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.582647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582647 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.661 local terms energy: -161.433894 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -494.223083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223083 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -144.891 Base-Backbone interact. energy: -1.438 local terms energy: -145.078272 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -32.315 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -477.180199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.180199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.180199 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.479 local terms energy: -129.185091 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -376.044942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.044942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044942 (E_RNA) where: Base-Base interactions energy: -242.773 where: short stacking energy: -105.389 Base-Backbone interact. energy: -1.062 local terms energy: -132.209409 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.791 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -390.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549808 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.919 local terms energy: -120.848933 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.178 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: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -636.848025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.848025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.848025 (E_RNA) where: Base-Base interactions energy: -449.949 where: short stacking energy: -195.218 Base-Backbone interact. energy: -0.109 local terms energy: -186.790674 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -591.951242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951242 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -185.835 Base-Backbone interact. energy: -0.439 local terms energy: -178.758751 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -53.210 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314102 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.607 local terms energy: -165.676553 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -565.264427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264427 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -177.992 Base-Backbone interact. energy: -2.003 local terms energy: -168.155084 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -539.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837444 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.789 local terms energy: -157.249906 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.169 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: 313 Temperature: 1.150000 Total energy: -528.179117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.179117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179117 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.999 local terms energy: -147.846311 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.518 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -488.344979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.344979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.344979 (E_RNA) where: Base-Base interactions energy: -339.736 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.583 local terms energy: -148.026362 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -383.077928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.077928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.077928 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.362 local terms energy: -130.118286 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -32.502 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -463.724283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.724283 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.044 local terms energy: -131.186667 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -14.446 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -394.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.752336 (E_RNA) where: Base-Base interactions energy: -266.925 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.502 local terms energy: -127.325465 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -628.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.977284 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -187.751 Base-Backbone interact. energy: -0.292 local terms energy: -180.797432 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -21.464 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.650731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.650731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650731 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -179.729 Base-Backbone interact. energy: -1.937 local terms energy: -181.142688 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -582.793807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793807 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.003 local terms energy: -186.562859 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -52.834 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -588.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916528 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -175.064 Base-Backbone interact. energy: -1.179 local terms energy: -174.407278 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.234 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -554.918131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918131 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.255 local terms energy: -161.205232 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -542.731123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.731123 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.358 local terms energy: -148.955246 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -46.532 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -494.293723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.293723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.293723 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.209 local terms energy: -148.863601 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -385.612604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.612604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.612604 (E_RNA) where: Base-Base interactions energy: -260.251 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.229 local terms energy: -125.132301 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -460.814042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.814042 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -137.507 Base-Backbone interact. energy: 0.939 local terms energy: -150.202655 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -385.720247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720247 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.829 local terms energy: -130.504662 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -632.009335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.009335 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -194.741 Base-Backbone interact. energy: -0.090 local terms energy: -182.613697 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -594.071945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071945 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.173 local terms energy: -182.265024 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -580.602740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602740 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.203 local terms energy: -178.660118 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -52.439 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.121870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121870 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -171.482 Base-Backbone interact. energy: -1.791 local terms energy: -160.988746 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -538.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.089387 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -168.798 Base-Backbone interact. energy: 0.624 local terms energy: -152.227407 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -44.151 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: 315 Temperature: 1.150000 Total energy: -528.742535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742535 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.318 local terms energy: -154.757548 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.868 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -503.079109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.079109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.079109 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.385 local terms energy: -151.542845 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -418.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231723 (E_RNA) where: Base-Base interactions energy: -285.740 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.361 local terms energy: -132.130699 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.492 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -388.357061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.357061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.357061 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -127.743 Base-Backbone interact. energy: 0.189 local terms energy: -127.557912 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -28.535 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -382.241416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.241416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241416 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.958 local terms energy: -117.932895 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.220945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.220945 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -178.945 Base-Backbone interact. energy: 0.232 local terms energy: -183.725681 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -627.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.560652 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -191.011 Base-Backbone interact. energy: -1.898 local terms energy: -183.106897 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -576.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099073 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.223 local terms energy: -178.920648 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -562.600139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600139 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.266 local terms energy: -165.406638 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -529.046403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046403 (E_RNA) where: Base-Base interactions energy: -363.122 where: short stacking energy: -147.899 Base-Backbone interact. energy: -2.066 local terms energy: -163.858669 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405682 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -165.139 Base-Backbone interact. energy: 0.137 local terms energy: -154.670855 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.268 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -492.335249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.335249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335249 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.046 local terms energy: -146.747614 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -43.451 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -413.536672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.536672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.536672 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.348 local terms energy: -146.042634 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -420.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.323926 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -123.502 Base-Backbone interact. energy: 0.309 local terms energy: -117.568172 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -363.470526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.470526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.470526 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.225 local terms energy: -118.635899 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.891750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891750 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.175 local terms energy: -180.232141 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -46.599 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -618.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.383709 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -194.826 Base-Backbone interact. energy: -1.156 local terms energy: -178.967103 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.251354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251354 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.592 local terms energy: -184.396736 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -559.823298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823298 (E_RNA) where: Base-Base interactions energy: -390.504 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.481 local terms energy: -168.837907 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -45.332 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654553 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.811 local terms energy: -160.420388 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -531.382347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.382347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382347 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.269 local terms energy: -165.050543 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -482.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023383 (E_RNA) where: Base-Base interactions energy: -327.576 where: short stacking energy: -144.535 Base-Backbone interact. energy: -1.138 local terms energy: -153.309208 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -454.566847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.566847 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.566 local terms energy: -142.453139 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -27.705 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -390.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793813 (E_RNA) where: Base-Base interactions energy: -263.472 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.835 local terms energy: -126.485980 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -348.146518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146518 (E_RNA) where: Base-Base interactions energy: -228.937 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.415 local terms energy: -118.794542 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -624.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407877 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.641 local terms energy: -188.965132 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -25.528 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.355878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355878 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.755 local terms energy: -174.599559 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -573.421214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421214 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.592 local terms energy: -177.693806 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -569.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948483 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.314 local terms energy: -176.050584 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -534.937735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937735 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -160.006 Base-Backbone interact. energy: 0.118 local terms energy: -170.188959 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -543.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548900 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -155.227 Base-Backbone interact. energy: 0.676 local terms energy: -155.873215 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -47.931 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -480.975549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.975549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.975549 (E_RNA) where: Base-Base interactions energy: -318.112 where: short stacking energy: -147.593 Base-Backbone interact. energy: 0.073 local terms energy: -162.936397 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -42.926 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: 318 Temperature: 1.250000 Total energy: -443.089374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.089374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.089374 (E_RNA) where: Base-Base interactions energy: -303.745 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.509 local terms energy: -139.852787 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -29.029 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -356.732634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732634 (E_RNA) where: Base-Base interactions energy: -243.094 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.239 local terms energy: -113.400196 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -376.673054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.673054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.673054 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.540 local terms energy: -121.513212 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -627.773609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.773609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.773609 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -195.458 Base-Backbone interact. energy: 0.171 local terms energy: -178.945466 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -53.396 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: 319 Temperature: 0.950000 Total energy: -603.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.609951 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -187.448 Base-Backbone interact. energy: 1.184 local terms energy: -179.584511 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -574.627404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627404 (E_RNA) where: Base-Base interactions energy: -402.149 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.078 local terms energy: -172.400171 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -564.853188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853188 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.070 local terms energy: -162.098407 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -546.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404976 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.166 local terms energy: -170.077089 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -45.226 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -505.898146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.898146 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.520 local terms energy: -137.662821 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -545.455768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455768 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.233 local terms energy: -161.256297 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -53.102 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -465.276002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276002 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -125.164 Base-Backbone interact. energy: 1.785 local terms energy: -141.942718 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -356.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.369492 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -101.016 Base-Backbone interact. energy: 0.090 local terms energy: -119.705662 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -15.952 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -376.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.281478 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -121.249 Base-Backbone interact. energy: 0.381 local terms energy: -114.856540 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -627.876140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.876140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.876140 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -200.245 Base-Backbone interact. energy: -0.579 local terms energy: -182.665159 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -54.331 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -583.108715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108715 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -170.303 Base-Backbone interact. energy: 1.189 local terms energy: -175.604972 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -568.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678398 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.685 local terms energy: -158.772646 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -44.050 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -570.268774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.268774 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.738 local terms energy: -161.539161 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -543.672634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672634 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -167.967 Base-Backbone interact. energy: 0.382 local terms energy: -165.794554 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -521.154151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154151 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.394 local terms energy: -153.616620 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -530.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366685 (E_RNA) where: Base-Base interactions energy: -381.657 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.228 local terms energy: -148.481043 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -465.731738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731738 (E_RNA) where: Base-Base interactions energy: -321.235 where: short stacking energy: -149.163 Base-Backbone interact. energy: -1.453 local terms energy: -143.043885 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -397.696436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696436 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.214 local terms energy: -126.702628 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -407.801412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.801412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.801412 (E_RNA) where: Base-Base interactions energy: -291.211 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.436 local terms energy: -116.155119 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -9.095 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -629.547225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.547225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.547225 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -189.051 Base-Backbone interact. energy: -0.743 local terms energy: -180.817004 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -597.673735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673735 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.600 local terms energy: -168.151138 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -567.695719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695719 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -159.759 Base-Backbone interact. energy: 0.214 local terms energy: -159.786616 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -563.269817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269817 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -162.288 Base-Backbone interact. energy: 2.494 local terms energy: -172.431394 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -21.497 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -542.385618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385618 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.111 local terms energy: -160.015608 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -559.756628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756628 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -158.541 Base-Backbone interact. energy: -1.179 local terms energy: -166.077813 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -494.058696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058696 (E_RNA) where: Base-Base interactions energy: -351.320 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.349 local terms energy: -142.389387 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -455.655659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.655659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.655659 (E_RNA) where: Base-Base interactions energy: -315.557 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.933 local terms energy: -139.166359 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -34.123 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -388.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635863 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -116.213 Base-Backbone interact. energy: -1.045 local terms energy: -122.106833 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -350.068052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068052 (E_RNA) where: Base-Base interactions energy: -230.584 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.925 local terms energy: -118.559517 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -17.245 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -628.507386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.507386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.507386 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -184.915 Base-Backbone interact. energy: 0.104 local terms energy: -190.109409 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -25.853 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: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.807206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807206 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -186.388 Base-Backbone interact. energy: -0.366 local terms energy: -171.707119 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -571.106898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106898 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.409 local terms energy: -172.812734 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.391 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -566.364541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364541 (E_RNA) where: Base-Base interactions energy: -398.521 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.132 local terms energy: -167.711389 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -43.430 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -549.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429790 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -168.968 Base-Backbone interact. energy: -1.130 local terms energy: -157.002291 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.784 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.387346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.387346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387346 (E_RNA) where: Base-Base interactions energy: -354.579 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.407 local terms energy: -171.401258 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -46.487 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -449.055286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.055286 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -133.097 Base-Backbone interact. energy: -2.394 local terms energy: -129.510964 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -499.912552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912552 (E_RNA) where: Base-Base interactions energy: -347.057 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.262 local terms energy: -152.593582 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -41.609 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -388.074642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074642 (E_RNA) where: Base-Base interactions energy: -258.924 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.059 local terms energy: -129.091198 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -361.321487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.321487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.321487 (E_RNA) where: Base-Base interactions energy: -234.902 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.170 local terms energy: -126.249261 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -16.625 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -623.038874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.038874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.038874 (E_RNA) where: Base-Base interactions energy: -437.981 where: short stacking energy: -193.020 Base-Backbone interact. energy: -1.775 local terms energy: -183.282813 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -57.384 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -580.907287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907287 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.330 local terms energy: -185.042463 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -47.791 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -577.085955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085955 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.023 local terms energy: -179.670923 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -47.474 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -568.011921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011921 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.782 local terms energy: -165.534625 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -549.725713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725713 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -156.701 Base-Backbone interact. energy: -1.000 local terms energy: -157.217309 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -40.731 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -520.335046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335046 (E_RNA) where: Base-Base interactions energy: -358.008 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.428 local terms energy: -161.898608 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -450.805409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.805409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.805409 (E_RNA) where: Base-Base interactions energy: -306.192 where: short stacking energy: -139.882 Base-Backbone interact. energy: 0.382 local terms energy: -144.995435 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -38.926 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -471.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.795404 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.821 local terms energy: -145.421732 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -413.836314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.836314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.836314 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.217 local terms energy: -139.497527 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -23.793 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: 323 Temperature: 1.350000 Total energy: -367.283847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.283847 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -102.172 Base-Backbone interact. energy: 2.402 local terms energy: -132.658729 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -26.526 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -635.906911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.906911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.906911 (E_RNA) where: Base-Base interactions energy: -451.233 where: short stacking energy: -202.093 Base-Backbone interact. energy: -0.133 local terms energy: -184.540652 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -56.302 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -587.357960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.357960 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -183.468 Base-Backbone interact. energy: 0.049 local terms energy: -180.109410 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005679 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -174.160 Base-Backbone interact. energy: 0.930 local terms energy: -172.963327 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527945 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -165.977 Base-Backbone interact. energy: -1.022 local terms energy: -174.886925 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -538.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.197226 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -155.587 Base-Backbone interact. energy: -1.206 local terms energy: -161.918977 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -42.980 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: 324 Temperature: 1.150000 Total energy: -531.620118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620118 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -144.473 Base-Backbone interact. energy: 0.430 local terms energy: -158.824706 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -40.024 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -460.762209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762209 (E_RNA) where: Base-Base interactions energy: -318.051 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.471 local terms energy: -142.240059 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -38.551 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -460.639786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639786 (E_RNA) where: Base-Base interactions energy: -313.321 where: short stacking energy: -129.148 Base-Backbone interact. energy: 0.619 local terms energy: -147.937451 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.386 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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -385.815120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.815120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815120 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -100.018 Base-Backbone interact. energy: 2.188 local terms energy: -134.639978 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -352.400041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.400041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400041 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -97.728 Base-Backbone interact. energy: 0.409 local terms energy: -118.135088 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -633.460382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.460382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.460382 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -189.792 Base-Backbone interact. energy: -1.051 local terms energy: -196.525568 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -594.880730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880730 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -181.503 Base-Backbone interact. energy: -1.055 local terms energy: -173.723229 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -22.994 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -582.970728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970728 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -178.301 Base-Backbone interact. energy: 1.356 local terms energy: -174.230747 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389659 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.173 local terms energy: -175.183841 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -22.468 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -559.382748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382748 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -182.008 Base-Backbone interact. energy: -0.026 local terms energy: -148.984465 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -45.634 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -544.004823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004823 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -158.684 Base-Backbone interact. energy: 1.249 local terms energy: -157.896925 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -460.858434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858434 (E_RNA) where: Base-Base interactions energy: -318.018 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.578 local terms energy: -142.262863 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -455.791958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.791958 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.270 local terms energy: -121.001959 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -395.555406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.555406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555406 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.430 local terms energy: -129.114956 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -356.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555049 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.629 local terms energy: -115.811746 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -621.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.007620 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -186.871 Base-Backbone interact. energy: 0.835 local terms energy: -191.967824 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -56.804 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.638586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.638586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638586 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -184.217 Base-Backbone interact. energy: -0.085 local terms energy: -185.374349 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -572.853138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853138 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.809 local terms energy: -172.472386 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -44.911 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -571.171040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.171040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171040 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.989 local terms energy: -169.006625 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -51.958 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -551.527535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527535 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.544 local terms energy: -170.946155 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.383 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -547.876827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.876827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876827 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -163.427 Base-Backbone interact. energy: 0.661 local terms energy: -138.794797 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -41.242 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -486.741063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741063 (E_RNA) where: Base-Base interactions energy: -339.485 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.172 local terms energy: -147.084140 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -441.057886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.057886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.057886 (E_RNA) where: Base-Base interactions energy: -307.696 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.213 local terms energy: -133.148400 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -398.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.902242 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -117.345 Base-Backbone interact. energy: 0.071 local terms energy: -134.381688 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -334.272228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.272228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.272228 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.643 local terms energy: -108.957499 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -626.549180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549180 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.004 local terms energy: -182.578790 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -585.541780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541780 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.191 local terms energy: -182.236113 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.041 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: 327 Temperature: 1.000000 Total energy: -577.561454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561454 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -173.025 Base-Backbone interact. energy: -1.343 local terms energy: -168.658000 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -559.644438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644438 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.649 local terms energy: -167.685710 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -554.413584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.413584 (E_RNA) where: Base-Base interactions energy: -383.439 where: short stacking energy: -167.622 Base-Backbone interact. energy: 0.421 local terms energy: -171.396349 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.093613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093613 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -168.695 Base-Backbone interact. energy: 0.288 local terms energy: -161.890291 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -491.923736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.923736 (E_RNA) where: Base-Base interactions energy: -342.108 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.922 local terms energy: -148.893920 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -440.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.406738 (E_RNA) where: Base-Base interactions energy: -312.417 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.556 local terms energy: -127.433801 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.877 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -385.765486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.765486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.765486 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -112.236 Base-Backbone interact. energy: 0.870 local terms energy: -133.006183 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -20.740 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -341.028290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.028290 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.253 local terms energy: -121.555447 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -631.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.441466 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -194.115 Base-Backbone interact. energy: -0.760 local terms energy: -190.178996 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -24.925 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -580.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493657 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.268 local terms energy: -175.885462 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -577.967180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967180 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.570 local terms energy: -168.694788 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -577.544561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544561 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -166.203 Base-Backbone interact. energy: 0.102 local terms energy: -173.564743 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -562.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749597 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.805 local terms energy: -160.240167 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -541.465551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465551 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.676 local terms energy: -160.038237 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -471.322229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.322229 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.239 local terms energy: -139.923418 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.579 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -485.166232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.166232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.166232 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -149.695 Base-Backbone interact. energy: 0.490 local terms energy: -139.886418 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -392.201490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.201490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201490 (E_RNA) where: Base-Base interactions energy: -274.714 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.537 local terms energy: -116.949615 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -26.464 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -398.505081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.505081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.505081 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.737 local terms energy: -122.182087 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -625.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.965169 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -188.556 Base-Backbone interact. energy: -0.313 local terms energy: -189.478292 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -592.574900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574900 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -183.903 Base-Backbone interact. energy: -0.095 local terms energy: -181.990081 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -564.458365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458365 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.609 local terms energy: -169.202413 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.299 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -560.665079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665079 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.436 local terms energy: -167.489618 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.366 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -553.236161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236161 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.699 local terms energy: -162.029194 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -45.449 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -544.243008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.243008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243008 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.753 local terms energy: -156.233625 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -455.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.177123 (E_RNA) where: Base-Base interactions energy: -307.512 where: short stacking energy: -136.088 Base-Backbone interact. energy: 1.812 local terms energy: -149.477297 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -492.069653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.069653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069653 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.108 local terms energy: -158.797667 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -401.502445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.502445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502445 (E_RNA) where: Base-Base interactions energy: -275.704 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.484 local terms energy: -125.313808 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -352.070363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.070363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070363 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -96.672 Base-Backbone interact. energy: -0.210 local terms energy: -131.616410 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -25.406 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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -632.784462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.784462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784462 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -186.804 Base-Backbone interact. energy: -0.255 local terms energy: -184.820119 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -591.518080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518080 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.327 local terms energy: -184.180680 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -580.461411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461411 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.009 local terms energy: -173.121595 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -46.197 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -577.883725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883725 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.714 local terms energy: -165.689764 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -538.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945630 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.244 local terms energy: -169.629623 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -545.680524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680524 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.172 local terms energy: -158.680536 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.538 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -464.348521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.348521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348521 (E_RNA) where: Base-Base interactions energy: -324.771 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.789 local terms energy: -138.788865 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -492.155463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155463 (E_RNA) where: Base-Base interactions energy: -344.048 where: short stacking energy: -143.146 Base-Backbone interact. energy: 1.205 local terms energy: -149.312474 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -35.384 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -375.079648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.079648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.079648 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.283 local terms energy: -137.623556 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -356.756995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756995 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -105.337 Base-Backbone interact. energy: 1.059 local terms energy: -126.859633 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -22.723 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -620.623087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.623087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623087 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -190.411 Base-Backbone interact. energy: -0.006 local terms energy: -180.687285 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.645991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645991 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.640 local terms energy: -173.395320 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -574.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568410 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.947 local terms energy: -170.313212 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.894963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894963 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.262 local terms energy: -169.231567 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -544.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729128 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.037 local terms energy: -163.233462 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -534.027921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027921 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -160.755 Base-Backbone interact. energy: 0.765 local terms energy: -168.754565 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -478.158427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.158427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.158427 (E_RNA) where: Base-Base interactions energy: -337.000 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.440 local terms energy: -140.718282 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -36.495 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -473.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.568230 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -151.550 Base-Backbone interact. energy: 1.712 local terms energy: -149.362062 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -35.060 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -372.258276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258276 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -104.088 Base-Backbone interact. energy: -1.267 local terms energy: -132.753227 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -334.520925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.520925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520925 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -88.318 Base-Backbone interact. energy: 2.294 local terms energy: -112.696216 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -634.877750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877750 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.132 local terms energy: -181.622060 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -605.413461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413461 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -181.219 Base-Backbone interact. energy: -0.797 local terms energy: -170.812554 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -571.666580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666580 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.637 local terms energy: -174.181974 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.882 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -567.048498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048498 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.109 local terms energy: -167.543352 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -553.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975719 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.209 local terms energy: -159.271613 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -39.970 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.510451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510451 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.099 local terms energy: -173.995377 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -470.131923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131923 (E_RNA) where: Base-Base interactions energy: -329.526 where: short stacking energy: -148.060 Base-Backbone interact. energy: 2.041 local terms energy: -142.647466 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -480.081895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.081895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.081895 (E_RNA) where: Base-Base interactions energy: -339.901 where: short stacking energy: -129.746 Base-Backbone interact. energy: 0.516 local terms energy: -140.696486 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -40.027 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -356.922921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.922921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922921 (E_RNA) where: Base-Base interactions energy: -233.824 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.255 local terms energy: -122.843846 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -363.449541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.449541 (E_RNA) where: Base-Base interactions energy: -241.245 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.707 local terms energy: -121.498112 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -15.049 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -640.655152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.655152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.655152 (E_RNA) where: Base-Base interactions energy: -453.433 where: short stacking energy: -187.942 Base-Backbone interact. energy: -0.462 local terms energy: -186.760435 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -590.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632779 (E_RNA) where: Base-Base interactions energy: -421.858 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.283 local terms energy: -168.491601 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.384 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -585.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710024 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -176.139 Base-Backbone interact. energy: -1.058 local terms energy: -168.538934 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -20.501 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -567.171290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.171290 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.093 local terms energy: -171.741723 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.292 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: 333 Temperature: 1.100000 Total energy: -536.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536412 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.929 local terms energy: -161.304797 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -40.574 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -539.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.164630 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.542 local terms energy: -155.846459 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -487.106462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106462 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.365 local terms energy: -140.411793 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -467.459208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459208 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.188 local terms energy: -139.787284 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -40.554 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -353.298472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298472 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.415 local terms energy: -117.724402 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -19.173 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -361.705801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705801 (E_RNA) where: Base-Base interactions energy: -232.867 where: short stacking energy: -98.108 Base-Backbone interact. energy: 0.090 local terms energy: -128.928975 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -627.679530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.679530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.679530 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -189.531 Base-Backbone interact. energy: -0.044 local terms energy: -184.286755 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -589.099555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099555 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.464 local terms energy: -175.128163 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.992 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -596.071463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071463 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.242 local terms energy: -186.273818 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -553.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574077 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -162.336 Base-Backbone interact. energy: -1.383 local terms energy: -170.736893 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -45.701 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -552.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054341 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -171.524 Base-Backbone interact. energy: -1.091 local terms energy: -152.291406 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -533.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.444089 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -165.996 Base-Backbone interact. energy: 1.674 local terms energy: -155.547132 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.334 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -479.590847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.590847 (E_RNA) where: Base-Base interactions energy: -325.389 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.158 local terms energy: -154.043766 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -456.278220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.278220 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.626 local terms energy: -141.387425 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -375.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814454 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.550 local terms energy: -115.184697 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -347.250442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250442 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.282 local terms energy: -114.542406 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -629.019484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.019484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.019484 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.629 local terms energy: -190.219738 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -594.105354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105354 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -191.082 Base-Backbone interact. energy: -0.931 local terms energy: -163.166839 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.415648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.415648 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -178.850 Base-Backbone interact. energy: -0.149 local terms energy: -171.813263 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -562.392269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392269 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.094 local terms energy: -158.233346 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -542.106750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106750 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.622 local terms energy: -147.875342 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -527.822465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822465 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.308 local terms energy: -159.822041 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -488.670751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670751 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.666 local terms energy: -146.396233 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -36.312 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -459.785427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.785427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785427 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.172 local terms energy: -137.659526 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -380.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.771150 (E_RNA) where: Base-Base interactions energy: -261.432 where: short stacking energy: -105.590 Base-Backbone interact. energy: -1.854 local terms energy: -117.485329 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.418 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -340.719018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.719018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719018 (E_RNA) where: Base-Base interactions energy: -218.643 where: short stacking energy: -90.826 Base-Backbone interact. energy: 0.486 local terms energy: -122.561427 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -12.792 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.681640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681640 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -177.539 Base-Backbone interact. energy: 0.564 local terms energy: -178.552556 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -628.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.630974 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.671 local terms energy: -180.617072 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -58.102 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.732887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732887 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.208 local terms energy: -165.623780 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -556.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276138 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -168.550 Base-Backbone interact. energy: -1.090 local terms energy: -166.616688 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.308 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -546.191317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191317 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.108 local terms energy: -157.054714 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -41.518 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -516.461438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461438 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -167.134 Base-Backbone interact. energy: 1.527 local terms energy: -145.445464 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -496.217472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217472 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.507 local terms energy: -153.532184 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -36.802 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -478.436645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.436645 (E_RNA) where: Base-Base interactions energy: -349.100 where: short stacking energy: -142.456 Base-Backbone interact. energy: 1.785 local terms energy: -131.121600 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -413.216922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.216922 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.464 local terms energy: -142.248726 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -361.052945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.052945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052945 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -117.202 Base-Backbone interact. energy: 4.143 local terms energy: -125.356870 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.075954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075954 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -177.585 Base-Backbone interact. energy: 2.210 local terms energy: -178.851312 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -45.312 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -613.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.236630 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -189.263 Base-Backbone interact. energy: -0.007 local terms energy: -170.524245 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -585.218257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218257 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.963 local terms energy: -166.764177 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -570.359824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359824 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.852 local terms energy: -164.943684 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -553.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234885 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.444 local terms energy: -163.217719 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -49.497 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -484.517069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.517069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.517069 (E_RNA) where: Base-Base interactions energy: -339.713 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.601 local terms energy: -144.202962 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -522.476191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476191 (E_RNA) where: Base-Base interactions energy: -364.911 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.263 local terms energy: -157.302352 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -484.520997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.520997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520997 (E_RNA) where: Base-Base interactions energy: -337.863 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.784 local terms energy: -145.873689 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -424.389828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.389828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.389828 (E_RNA) where: Base-Base interactions energy: -278.882 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.114 local terms energy: -145.393600 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -28.614 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: 337 Temperature: 1.350000 Total energy: -347.727466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727466 (E_RNA) where: Base-Base interactions energy: -240.778 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.711 local terms energy: -106.238582 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -624.508292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.508292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.508292 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -190.648 Base-Backbone interact. energy: -0.281 local terms energy: -189.292701 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061968 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.251 local terms energy: -176.637710 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -578.770447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770447 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.525 local terms energy: -168.284292 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -45.461 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -564.300322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300322 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.136 local terms energy: -168.329219 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -558.337612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337612 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.021 local terms energy: -164.094659 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -504.912144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912144 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.459 local terms energy: -151.956889 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -483.563561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563561 (E_RNA) where: Base-Base interactions energy: -325.435 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.599 local terms energy: -157.529740 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -37.363 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -505.162812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162812 (E_RNA) where: Base-Base interactions energy: -349.570 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.920 local terms energy: -154.673037 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.705 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -405.770509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.770509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770509 (E_RNA) where: Base-Base interactions energy: -271.413 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.289 local terms energy: -134.068066 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -28.284 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -346.058116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.058116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.058116 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.356 local terms energy: -113.433505 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -16.639 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -631.553418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.553418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.553418 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -189.013 Base-Backbone interact. energy: -0.719 local terms energy: -178.335000 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -587.253687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253687 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.382 local terms energy: -170.945542 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -591.257721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257721 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.325 local terms energy: -173.920475 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.291 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -573.042039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.042039 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -183.097 Base-Backbone interact. energy: -0.230 local terms energy: -163.945000 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -42.397 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.281389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281389 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.571 local terms energy: -154.373928 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.326 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -496.279391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279391 (E_RNA) where: Base-Base interactions energy: -348.405 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.763 local terms energy: -147.111601 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -473.699801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.699801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699801 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -133.451 Base-Backbone interact. energy: -0.933 local terms energy: -135.075284 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -34.111 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -491.914091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914091 (E_RNA) where: Base-Base interactions energy: -354.851 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.285 local terms energy: -136.777729 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.222 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -423.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.711732 (E_RNA) where: Base-Base interactions energy: -285.707 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.177 local terms energy: -137.827642 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -339.333475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.333475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.333475 (E_RNA) where: Base-Base interactions energy: -234.628 where: short stacking energy: -101.835 Base-Backbone interact. energy: 0.199 local terms energy: -104.904133 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.017181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017181 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.126 local terms energy: -178.961524 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -616.368165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.368165 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -189.443 Base-Backbone interact. energy: -0.078 local terms energy: -177.498628 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -564.229456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229456 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.054 local terms energy: -172.989747 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -44.870 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.475375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475375 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -170.190 Base-Backbone interact. energy: -1.042 local terms energy: -162.124545 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -50.249 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -550.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618328 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -168.577 Base-Backbone interact. energy: 0.257 local terms energy: -155.589814 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -497.672593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672593 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.321 local terms energy: -150.201194 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -531.632604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.632604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632604 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.199 local terms energy: -167.707931 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -482.919866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.919866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.919866 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.551 local terms energy: -140.905736 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -41.349 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -415.475915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.475915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.475915 (E_RNA) where: Base-Base interactions energy: -292.353 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.155 local terms energy: -123.278142 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -360.105562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105562 (E_RNA) where: Base-Base interactions energy: -251.177 where: short stacking energy: -114.233 Base-Backbone interact. energy: 0.108 local terms energy: -109.036746 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -598.951878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951878 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -177.833 Base-Backbone interact. energy: -0.212 local terms energy: -179.495890 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.211 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -622.228868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.228868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.228868 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -192.920 Base-Backbone interact. energy: -0.179 local terms energy: -183.291727 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -565.898870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.898870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898870 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -159.501 Base-Backbone interact. energy: -1.787 local terms energy: -165.308232 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -565.894214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894214 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -180.115 Base-Backbone interact. energy: -0.046 local terms energy: -154.901857 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -560.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509450 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.255 local terms energy: -171.083861 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -520.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.459443 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -162.481 Base-Backbone interact. energy: 1.192 local terms energy: -159.900965 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -480.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219497 (E_RNA) where: Base-Base interactions energy: -326.524 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.374 local terms energy: -153.322185 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -471.113077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.113077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.113077 (E_RNA) where: Base-Base interactions energy: -327.941 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.333 local terms energy: -142.839129 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -32.825 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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -409.228063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.228063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228063 (E_RNA) where: Base-Base interactions energy: -283.440 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.424 local terms energy: -125.364256 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -341.230424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.230424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230424 (E_RNA) where: Base-Base interactions energy: -222.163 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.952 local terms energy: -118.114565 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -637.085412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.085412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.085412 (E_RNA) where: Base-Base interactions energy: -453.935 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.544 local terms energy: -182.606209 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.425374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425374 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -181.318 Base-Backbone interact. energy: -1.647 local terms energy: -165.391519 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -50.156 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -573.902097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.902097 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.095 local terms energy: -166.680276 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -559.931207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931207 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.350 local terms energy: -160.472487 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -41.260 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -554.750557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750557 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.998 local terms energy: -147.589306 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -538.754365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754365 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.978 local terms energy: -154.439058 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -497.325560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325560 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.871 local terms energy: -133.648108 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -33.937 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: 342 Temperature: 1.250000 Total energy: -460.846222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.846222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846222 (E_RNA) where: Base-Base interactions energy: -317.750 where: short stacking energy: -140.664 Base-Backbone interact. energy: 1.399 local terms energy: -144.495591 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -396.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.483973 (E_RNA) where: Base-Base interactions energy: -276.714 where: short stacking energy: -104.787 Base-Backbone interact. energy: 3.076 local terms energy: -122.845266 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -347.727517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727517 (E_RNA) where: Base-Base interactions energy: -222.319 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.252 local terms energy: -125.157101 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -22.228 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -627.004682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.004682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.004682 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -197.357 Base-Backbone interact. energy: -0.021 local terms energy: -179.862994 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -57.674 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.085171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085171 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.299 local terms energy: -167.359810 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -580.237807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.237807 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.210 local terms energy: -167.077754 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -574.681309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681309 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.735 local terms energy: -165.301035 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.907 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -546.886049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886049 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.060 local terms energy: -154.712781 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.234113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.234113 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.092 local terms energy: -156.903388 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -484.220167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.220167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220167 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.114 local terms energy: -132.652076 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -441.088475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.088475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088475 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.149 local terms energy: -136.352625 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.300 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -399.079846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.079846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.079846 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.509 local terms energy: -122.946580 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -357.594665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.594665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.594665 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.806 local terms energy: -114.519070 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -628.168759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.168759 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.859 local terms energy: -192.256494 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -56.205 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -590.636699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636699 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.172 local terms energy: -181.025679 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.182 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -591.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991227 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -166.477 Base-Backbone interact. energy: 2.607 local terms energy: -177.197111 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -560.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387611 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -171.689 Base-Backbone interact. energy: 0.034 local terms energy: -170.395590 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -547.455763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455763 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.260 local terms energy: -158.579034 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -540.395632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395632 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.626 local terms energy: -162.567694 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -418.066601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.066601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.066601 (E_RNA) where: Base-Base interactions energy: -286.608 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.245 local terms energy: -131.213060 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -30.852 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -519.034893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034893 (E_RNA) where: Base-Base interactions energy: -363.223 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.059 local terms energy: -155.752881 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -43.640 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -417.616558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.616558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616558 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.293 local terms energy: -128.827483 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -361.561072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.561072 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.094 local terms energy: -131.738424 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.977 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -627.822217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.822217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.822217 (E_RNA) where: Base-Base interactions energy: -447.257 where: short stacking energy: -195.708 Base-Backbone interact. energy: -0.302 local terms energy: -180.263639 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -586.255114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255114 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.184 local terms energy: -179.100773 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -56.186 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -588.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815242 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -169.793 Base-Backbone interact. energy: 0.034 local terms energy: -171.624197 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -564.411005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411005 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.655 local terms energy: -174.892208 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.184 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -557.280615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280615 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.819 local terms energy: -157.135915 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.171 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -557.757620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757620 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.387 local terms energy: -169.231593 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.376 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -453.627780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.627780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.627780 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.101 local terms energy: -142.643366 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -520.030776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030776 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.271 local terms energy: -142.851700 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -415.861088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.861088 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.712 local terms energy: -140.208945 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -347.395160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.395160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.395160 (E_RNA) where: Base-Base interactions energy: -217.306 where: short stacking energy: -99.439 Base-Backbone interact. energy: -0.653 local terms energy: -129.436794 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -636.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.817984 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -191.231 Base-Backbone interact. energy: -0.011 local terms energy: -188.289010 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -584.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.116066 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -171.173 Base-Backbone interact. energy: 2.012 local terms energy: -182.107348 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.256 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -572.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187745 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -163.078 Base-Backbone interact. energy: 0.172 local terms energy: -159.208123 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.278 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -565.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918166 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.158 local terms energy: -158.161192 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.293 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -577.508645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508645 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.183 local terms energy: -176.728223 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -549.800995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800995 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.312 local terms energy: -167.566687 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.659 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -521.535588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.535588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.535588 (E_RNA) where: Base-Base interactions energy: -367.004 where: short stacking energy: -159.478 Base-Backbone interact. energy: -1.856 local terms energy: -152.675603 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.700 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -436.080665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080665 (E_RNA) where: Base-Base interactions energy: -306.251 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.440 local terms energy: -129.389840 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -420.688276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.688276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.688276 (E_RNA) where: Base-Base interactions energy: -279.775 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.210 local terms energy: -140.702788 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -336.198113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198113 (E_RNA) where: Base-Base interactions energy: -229.028 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.659 local terms energy: -106.510483 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -16.195 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -626.051160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.051160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.051160 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -190.042 Base-Backbone interact. energy: -0.282 local terms energy: -184.376098 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -590.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136759 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -173.880 Base-Backbone interact. energy: 0.060 local terms energy: -178.094191 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -567.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406639 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -162.345 Base-Backbone interact. energy: -1.012 local terms energy: -150.476233 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -571.143683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143683 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -175.677 Base-Backbone interact. energy: -1.262 local terms energy: -177.756537 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -555.132381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132381 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -169.853 Base-Backbone interact. energy: 0.080 local terms energy: -159.573194 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -515.023422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.023422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023422 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -154.266 Base-Backbone interact. energy: 0.335 local terms energy: -160.134275 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.912 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -511.622018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.622018 (E_RNA) where: Base-Base interactions energy: -359.720 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.411 local terms energy: -151.490839 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.663 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -464.884907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.884907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.884907 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.255 local terms energy: -149.862215 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.744 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -428.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194510 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.197 local terms energy: -119.166479 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -360.058214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.058214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.058214 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -108.205 Base-Backbone interact. energy: 0.296 local terms energy: -125.626174 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -16.651 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -630.864755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.864755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.864755 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -194.824 Base-Backbone interact. energy: -0.500 local terms energy: -183.084216 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -588.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938655 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.047 local terms energy: -174.000160 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -578.440690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440690 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.142 local terms energy: -175.333989 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.113 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -556.423352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423352 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -170.090 Base-Backbone interact. energy: -1.038 local terms energy: -155.932541 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.374059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.374059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374059 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -163.208 Base-Backbone interact. energy: -2.040 local terms energy: -168.682337 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -522.519432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.519432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519432 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.432 local terms energy: -163.336176 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -502.463019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463019 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.031 local terms energy: -150.514897 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -470.659666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659666 (E_RNA) where: Base-Base interactions energy: -323.668 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.687 local terms energy: -147.677883 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.821 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -439.156279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.156279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.156279 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.993 local terms energy: -137.144234 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -363.603834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.603834 (E_RNA) where: Base-Base interactions energy: -238.496 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.466 local terms energy: -124.641961 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -630.036610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.036610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.036610 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.387 local terms energy: -191.462856 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.402499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402499 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -178.079 Base-Backbone interact. energy: -0.165 local terms energy: -169.840619 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -570.230984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230984 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.141 local terms energy: -166.814836 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -562.728562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728562 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.428 local terms energy: -154.614133 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -43.004 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -538.011286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011286 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -150.584 Base-Backbone interact. energy: -2.022 local terms energy: -162.271125 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -45.152 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -519.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171859 (E_RNA) where: Base-Base interactions energy: -359.720 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.712 local terms energy: -158.739262 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -523.502381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502381 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.090 local terms energy: -157.026055 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -491.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.912504 (E_RNA) where: Base-Base interactions energy: -342.616 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.125 local terms energy: -149.171169 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -35.825 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -452.505041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.505041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.505041 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -158.353 Base-Backbone interact. energy: 0.208 local terms energy: -138.975995 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -343.847614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.847614 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.818 local terms energy: -116.583313 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -617.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.462455 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.177 local terms energy: -176.459363 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.029 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: 350 Temperature: 0.950000 Total energy: -588.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869727 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -186.422 Base-Backbone interact. energy: -0.900 local terms energy: -178.220315 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -564.466426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466426 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -172.747 Base-Backbone interact. energy: 0.300 local terms energy: -165.655687 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -561.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784956 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.238 local terms energy: -161.392408 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -552.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994363 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.207 local terms energy: -169.931218 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -512.117133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117133 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.252 local terms energy: -157.812401 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -470.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.063043 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -149.621 Base-Backbone interact. energy: -1.141 local terms energy: -142.789356 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -39.532 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -516.081629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081629 (E_RNA) where: Base-Base interactions energy: -354.094 where: short stacking energy: -155.117 Base-Backbone interact. energy: -1.294 local terms energy: -160.693732 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -456.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.117945 (E_RNA) where: Base-Base interactions energy: -299.342 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.489 local terms energy: -156.287015 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -333.905110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.905110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.905110 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.399 local terms energy: -119.183013 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -19.044 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -613.582231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582231 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -178.242 Base-Backbone interact. energy: -0.125 local terms energy: -174.733171 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -592.105911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105911 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.295 local terms energy: -173.801547 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -563.967928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967928 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -165.990 Base-Backbone interact. energy: 0.625 local terms energy: -177.302953 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.561252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.561252 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.335 local terms energy: -154.332164 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -44.752 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: 351 Temperature: 1.100000 Total energy: -545.381004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381004 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -163.428 Base-Backbone interact. energy: 5.572 local terms energy: -161.834757 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -524.045386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045386 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.022 local terms energy: -170.814931 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -436.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.672969 (E_RNA) where: Base-Base interactions energy: -295.008 where: short stacking energy: -135.735 Base-Backbone interact. energy: -1.466 local terms energy: -140.198907 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -482.003562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003562 (E_RNA) where: Base-Base interactions energy: -342.322 where: short stacking energy: -139.132 Base-Backbone interact. energy: 1.088 local terms energy: -140.769892 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.129 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -480.735421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.735421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735421 (E_RNA) where: Base-Base interactions energy: -328.943 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.481 local terms energy: -151.311512 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -328.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953070 (E_RNA) where: Base-Base interactions energy: -224.841 where: short stacking energy: -107.824 Base-Backbone interact. energy: 1.250 local terms energy: -105.362950 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -616.658727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.658727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658727 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -191.889 Base-Backbone interact. energy: -1.077 local terms energy: -183.841656 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -612.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377967 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -181.053 Base-Backbone interact. energy: -0.089 local terms energy: -184.474292 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -56.722 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -563.888899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888899 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.659 local terms energy: -163.807571 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.532 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -556.763082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763082 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.035 local terms energy: -169.836502 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.103 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.618051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618051 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -171.666 Base-Backbone interact. energy: 1.049 local terms energy: -155.450483 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -544.620820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620820 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -169.697 Base-Backbone interact. energy: 0.964 local terms energy: -170.082556 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -515.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880996 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.326 local terms energy: -147.376148 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -426.542194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.542194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542194 (E_RNA) where: Base-Base interactions energy: -292.606 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.834 local terms energy: -133.102442 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -456.794298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.794298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.794298 (E_RNA) where: Base-Base interactions energy: -311.336 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.147 local terms energy: -145.311321 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -356.084537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084537 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.593 local terms energy: -111.558412 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -605.808280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808280 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -194.647 Base-Backbone interact. energy: -0.150 local terms energy: -176.175758 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -608.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.394146 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -193.640 Base-Backbone interact. energy: -0.403 local terms energy: -179.735350 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -588.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264479 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.536 local terms energy: -181.167036 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -562.527815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527815 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.782 local terms energy: -164.282069 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -559.239404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239404 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -160.206 Base-Backbone interact. energy: 0.289 local terms energy: -158.355097 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -539.953562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953562 (E_RNA) where: Base-Base interactions energy: -369.097 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.063 local terms energy: -170.793345 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -539.457210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457210 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.004 local terms energy: -161.231883 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -466.951882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.951882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.951882 (E_RNA) where: Base-Base interactions energy: -329.635 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.256 local terms energy: -137.060981 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -390.033966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033966 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.213 local terms energy: -131.398712 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -343.742941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.742941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.742941 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -86.355 Base-Backbone interact. energy: 1.063 local terms energy: -112.072775 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -624.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.305881 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -191.854 Base-Backbone interact. energy: -1.292 local terms energy: -186.226046 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -598.448472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448472 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -186.616 Base-Backbone interact. energy: -1.542 local terms energy: -178.386014 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -20.609 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -573.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531108 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.641 local terms energy: -174.607118 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -554.944709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944709 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.747 local terms energy: -162.458869 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -48.259 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -541.851396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851396 (E_RNA) where: Base-Base interactions energy: -371.885 where: short stacking energy: -157.405 Base-Backbone interact. energy: -1.295 local terms energy: -168.671983 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -529.711455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711455 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.123 local terms energy: -153.377349 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -37.824 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -523.717843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717843 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.067 local terms energy: -155.798159 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -448.073105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.073105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.073105 (E_RNA) where: Base-Base interactions energy: -325.156 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.455 local terms energy: -122.462276 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -378.810045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.810045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810045 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -109.013 Base-Backbone interact. energy: 0.132 local terms energy: -121.432576 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -358.129306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.129306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.129306 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.981 local terms energy: -110.737153 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -20.251 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.228853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.228853 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -188.457 Base-Backbone interact. energy: 0.584 local terms energy: -188.210259 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -600.767422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767422 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -189.404 Base-Backbone interact. energy: -1.207 local terms energy: -179.579678 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -47.898 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -569.251389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251389 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -167.231 Base-Backbone interact. energy: -1.003 local terms energy: -163.720101 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.022 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -561.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917402 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.414 local terms energy: -168.118465 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.244 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: 355 Temperature: 1.100000 Total energy: -541.973708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.973708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973708 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -172.796 Base-Backbone interact. energy: -1.472 local terms energy: -159.613809 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -519.054525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054525 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.499 local terms energy: -146.458881 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.195 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -529.270032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270032 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.602 local terms energy: -156.432374 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -496.215974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215974 (E_RNA) where: Base-Base interactions energy: -336.688 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.251 local terms energy: -159.276225 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -386.631927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631927 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -113.420 Base-Backbone interact. energy: -1.024 local terms energy: -122.118097 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -13.246 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -357.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.781865 (E_RNA) where: Base-Base interactions energy: -239.096 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.822 local terms energy: -117.864604 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.352318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.352318 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.172 local terms energy: -189.555267 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -615.316305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.316305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316305 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -190.369 Base-Backbone interact. energy: -1.572 local terms energy: -182.670298 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -50.008 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -578.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358494 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.824 local terms energy: -167.127533 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.807 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -576.589935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589935 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.247 local terms energy: -165.416736 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -555.308748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.308748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308748 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.057 local terms energy: -165.824294 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.374574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374574 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -154.809 Base-Backbone interact. energy: -2.611 local terms energy: -162.775406 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -41.696 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: 356 Temperature: 1.200000 Total energy: -493.605612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.605612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605612 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -155.469 Base-Backbone interact. energy: -1.083 local terms energy: -154.389329 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -503.467367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.467367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.467367 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.360 local terms energy: -144.351594 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -36.125 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -387.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155954 (E_RNA) where: Base-Base interactions energy: -253.930 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.294 local terms energy: -132.931445 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -356.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.175918 (E_RNA) where: Base-Base interactions energy: -240.227 where: short stacking energy: -106.050 Base-Backbone interact. energy: -1.357 local terms energy: -114.592017 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -627.627496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.627496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.627496 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -191.941 Base-Backbone interact. energy: -0.085 local terms energy: -188.571617 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.877155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877155 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.958 local terms energy: -187.122735 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -581.659418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659418 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.432 local terms energy: -171.350041 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -45.415 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -568.327707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327707 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.553 local terms energy: -165.139849 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.041 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -533.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573965 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.002 local terms energy: -150.684024 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.784 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -516.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.933970 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.979 local terms energy: -152.831199 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -41.755 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: 357 Temperature: 1.200000 Total energy: -485.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830820 (E_RNA) where: Base-Base interactions energy: -333.757 where: short stacking energy: -150.281 Base-Backbone interact. energy: 4.481 local terms energy: -156.554547 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -34.551 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -503.832695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.832695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832695 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -144.818 Base-Backbone interact. energy: -1.402 local terms energy: -140.851159 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.713 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -408.346585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.346585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.346585 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -127.814 Base-Backbone interact. energy: 0.129 local terms energy: -141.186615 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -30.958 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -351.290195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290195 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.176 local terms energy: -117.799814 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -12.971 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924805 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -183.574 Base-Backbone interact. energy: 0.685 local terms energy: -188.161753 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.748126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748126 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -182.360 Base-Backbone interact. energy: -1.410 local terms energy: -171.159072 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.272 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -565.389516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389516 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -177.138 Base-Backbone interact. energy: 0.179 local terms energy: -171.639848 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -573.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402315 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.047 local terms energy: -165.072931 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -531.489382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.489382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.489382 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.193 local terms energy: -165.440504 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -528.589943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589943 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -160.099 Base-Backbone interact. energy: 0.121 local terms energy: -159.625542 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -519.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544935 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.171 local terms energy: -137.913864 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -475.870933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.870933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.870933 (E_RNA) where: Base-Base interactions energy: -337.005 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.061 local terms energy: -138.805043 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -31.850 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -341.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725796 (E_RNA) where: Base-Base interactions energy: -222.384 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.818 local terms energy: -118.524157 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -374.002823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.002823 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.423 local terms energy: -118.925196 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.653 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -622.259476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.259476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.259476 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -203.900 Base-Backbone interact. energy: -0.050 local terms energy: -184.340570 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -594.056647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056647 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.036 local terms energy: -180.342045 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -572.837361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837361 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.888 local terms energy: -178.424209 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127034 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -171.014 Base-Backbone interact. energy: -1.166 local terms energy: -160.456324 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -557.415292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415292 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.879 local terms energy: -167.564622 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -537.928628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928628 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.157 local terms energy: -161.055618 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -500.540108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.540108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540108 (E_RNA) where: Base-Base interactions energy: -354.291 where: short stacking energy: -144.924 Base-Backbone interact. energy: 0.088 local terms energy: -146.337403 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -474.678770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.678770 (E_RNA) where: Base-Base interactions energy: -332.134 where: short stacking energy: -133.115 Base-Backbone interact. energy: -1.871 local terms energy: -140.673901 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -41.053 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -375.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073714 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.312 local terms energy: -126.182812 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -23.562 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -380.050361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050361 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.432 local terms energy: -117.320870 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -621.454212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.454212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.454212 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.005 local terms energy: -179.558064 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -56.092 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: 360 Temperature: 0.950000 Total energy: -595.489293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489293 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.937 local terms energy: -173.923814 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.696 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -582.988937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.988937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988937 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.482 local terms energy: -165.801629 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -570.103882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103882 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.271 local terms energy: -176.298711 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -52.091 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -549.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469155 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.004 local terms energy: -159.086442 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -531.648351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648351 (E_RNA) where: Base-Base interactions energy: -380.029 where: short stacking energy: -156.504 Base-Backbone interact. energy: 6.083 local terms energy: -157.702128 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -492.344583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.344583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.344583 (E_RNA) where: Base-Base interactions energy: -349.913 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.440 local terms energy: -141.992248 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.305 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -495.496868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496868 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.320 local terms energy: -159.491887 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -385.070662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.070662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070662 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.228 local terms energy: -122.938232 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -337.257612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.257612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.257612 (E_RNA) where: Base-Base interactions energy: -210.961 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.263 local terms energy: -126.033958 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -643.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.758699 (E_RNA) where: Base-Base interactions energy: -455.109 where: short stacking energy: -197.746 Base-Backbone interact. energy: -0.066 local terms energy: -188.583731 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -599.920391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920391 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -186.302 Base-Backbone interact. energy: -0.608 local terms energy: -172.057941 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.327 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -575.881635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.881635 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.468 local terms energy: -173.500937 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.597321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597321 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.017 local terms energy: -173.676733 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -48.877 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -543.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833785 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -163.683 Base-Backbone interact. energy: -1.928 local terms energy: -165.738715 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -542.717807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717807 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -173.208 Base-Backbone interact. energy: 3.948 local terms energy: -157.520183 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.538 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -488.953970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953970 (E_RNA) where: Base-Base interactions energy: -344.780 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.682 local terms energy: -143.492061 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -17.914 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -493.978790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.978790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978790 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.012 local terms energy: -142.011004 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -385.499684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.499684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.499684 (E_RNA) where: Base-Base interactions energy: -247.679 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.408 local terms energy: -137.412321 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -343.437214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.437214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437214 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.576 local terms energy: -108.082421 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.792947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792947 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -177.266 Base-Backbone interact. energy: 0.079 local terms energy: -175.921384 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -53.445 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -615.038619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.038619 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -192.815 Base-Backbone interact. energy: 0.452 local terms energy: -176.878159 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -571.421248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421248 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -175.644 Base-Backbone interact. energy: 0.405 local terms energy: -165.835887 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -573.453293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453293 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.117 local terms energy: -174.515175 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -559.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.428112 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.288 local terms energy: -157.727964 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -22.169 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -547.925421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.925421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925421 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.176 local terms energy: -160.195716 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -37.701 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -491.311262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311262 (E_RNA) where: Base-Base interactions energy: -345.642 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.384 local terms energy: -145.285322 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -471.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716263 (E_RNA) where: Base-Base interactions energy: -327.786 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.815 local terms energy: -143.115053 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -363.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.360942 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.430 local terms energy: -127.766456 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -27.964 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -379.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372026 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.424 local terms energy: -124.902526 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938097 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -186.285 Base-Backbone interact. energy: -0.329 local terms energy: -187.710049 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -49.787 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -624.413279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.413279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.413279 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -197.429 Base-Backbone interact. energy: -0.001 local terms energy: -177.594147 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -562.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183994 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.275 local terms energy: -153.567222 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.767 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -562.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973218 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.235 local terms energy: -169.198394 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.224 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: 363 Temperature: 1.100000 Total energy: -562.539064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539064 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -165.958 Base-Backbone interact. energy: -1.399 local terms energy: -168.693944 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.619 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -520.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.389529 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.405 local terms energy: -143.809674 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -494.131026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131026 (E_RNA) where: Base-Base interactions energy: -343.987 where: short stacking energy: -141.125 Base-Backbone interact. energy: 0.859 local terms energy: -151.003304 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -459.725547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725547 (E_RNA) where: Base-Base interactions energy: -319.520 where: short stacking energy: -141.253 Base-Backbone interact. energy: 0.546 local terms energy: -140.751476 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -33.500 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -379.086788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.086788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086788 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -123.605 Base-Backbone interact. energy: 1.372 local terms energy: -129.363622 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -24.125 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -395.415310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.415310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415310 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.739 local terms energy: -144.611429 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -630.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.598982 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -191.305 Base-Backbone interact. energy: -0.962 local terms energy: -188.757121 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743577 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -202.386 Base-Backbone interact. energy: -0.201 local terms energy: -176.538989 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -567.922951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.922951 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.990 local terms energy: -170.679618 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -567.017041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017041 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.035 local terms energy: -175.478747 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -534.417723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.417723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.417723 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -153.988 Base-Backbone interact. energy: -1.065 local terms energy: -155.591746 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -34.310 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -542.439575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.439575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439575 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -160.573 Base-Backbone interact. energy: 1.874 local terms energy: -149.548712 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -46.849 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: 364 Temperature: 1.200000 Total energy: -476.871176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.871176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.871176 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -137.913 Base-Backbone interact. energy: 0.044 local terms energy: -139.939048 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -473.500441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.500441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.500441 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.650 local terms energy: -137.242607 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -391.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.121912 (E_RNA) where: Base-Base interactions energy: -270.481 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.486 local terms energy: -120.155187 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -369.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872585 (E_RNA) where: Base-Base interactions energy: -239.805 where: short stacking energy: -106.300 Base-Backbone interact. energy: -0.325 local terms energy: -129.742031 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -631.089947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.089947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089947 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -200.479 Base-Backbone interact. energy: -0.321 local terms energy: -188.849327 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.689297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689297 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -185.746 Base-Backbone interact. energy: -1.502 local terms energy: -170.733352 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -50.791 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -570.919166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919166 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.488 local terms energy: -168.924623 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -546.811445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811445 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.570 local terms energy: -137.460855 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -552.385220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385220 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.678 local terms energy: -163.003234 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -537.947228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.947228 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.239 local terms energy: -150.358305 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -15.286 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: 365 Temperature: 1.200000 Total energy: -449.279680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.279680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.279680 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -132.624 Base-Backbone interact. energy: 1.177 local terms energy: -133.859160 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -473.444105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.444105 (E_RNA) where: Base-Base interactions energy: -334.085 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.140 local terms energy: -139.219875 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -415.224992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.224992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.224992 (E_RNA) where: Base-Base interactions energy: -292.668 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.413 local terms energy: -122.143922 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -347.598295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598295 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.142 local terms energy: -116.890902 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -621.285761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.285761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.285761 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -197.204 Base-Backbone interact. energy: -0.669 local terms energy: -181.711469 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -56.380 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490266 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -187.498 Base-Backbone interact. energy: -0.331 local terms energy: -175.594129 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -571.417413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417413 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.404 local terms energy: -173.445658 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -553.773576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773576 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.450 local terms energy: -155.587926 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -23.171 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -550.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677145 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.577 local terms energy: -158.765433 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -44.065 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -534.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001630 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -157.462 Base-Backbone interact. energy: 1.446 local terms energy: -150.513413 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -499.824754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.824754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824754 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -153.381 Base-Backbone interact. energy: 0.153 local terms energy: -142.509233 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -483.939329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939329 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.849 local terms energy: -151.452843 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -367.415914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.415914 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.331 local terms energy: -116.535511 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -20.368 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -427.732417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.732417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.732417 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -138.139 Base-Backbone interact. energy: -1.868 local terms energy: -137.696057 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -32.715 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -635.241392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.241392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.241392 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -193.488 Base-Backbone interact. energy: -0.666 local terms energy: -193.020679 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -57.682 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063165 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -185.828 Base-Backbone interact. energy: -0.073 local terms energy: -177.994586 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.564 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -562.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354682 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -172.901 Base-Backbone interact. energy: 2.519 local terms energy: -159.901287 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -570.009398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009398 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.107 local terms energy: -169.565509 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -539.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.515690 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.117 local terms energy: -154.850608 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -40.253 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: 367 Temperature: 1.150000 Total energy: -522.042458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.042458 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.551 local terms energy: -136.354618 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.804 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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -525.075215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.075215 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -154.163 Base-Backbone interact. energy: 1.836 local terms energy: -145.025131 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -464.096031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.096031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.096031 (E_RNA) where: Base-Base interactions energy: -333.179 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.304 local terms energy: -130.613045 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -387.298536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298536 (E_RNA) where: Base-Base interactions energy: -258.182 where: short stacking energy: -126.146 Base-Backbone interact. energy: -1.363 local terms energy: -127.753532 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -29.087 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -419.578451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.578451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.578451 (E_RNA) where: Base-Base interactions energy: -298.806 where: short stacking energy: -131.838 Base-Backbone interact. energy: 0.690 local terms energy: -121.463042 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -628.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.585200 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -188.092 Base-Backbone interact. energy: -0.326 local terms energy: -191.472046 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -55.122 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.179576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179576 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -190.371 Base-Backbone interact. energy: -0.692 local terms energy: -180.632799 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -579.759733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759733 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.617 local terms energy: -173.586675 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -53.073 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -569.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500589 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.045 local terms energy: -173.548894 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -524.116967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116967 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.991 local terms energy: -139.201085 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.528209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528209 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.421 local terms energy: -138.949380 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -537.027553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027553 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -155.617 Base-Backbone interact. energy: 0.403 local terms energy: -156.099624 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -45.100 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -465.231653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.231653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231653 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.288 local terms energy: -147.160776 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -461.074174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.074174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074174 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.326 local terms energy: -134.568658 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -388.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096776 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -110.053 Base-Backbone interact. energy: 2.846 local terms energy: -121.788964 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -24.531 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -623.178743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.178743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.178743 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -192.401 Base-Backbone interact. energy: 0.965 local terms energy: -181.052520 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -26.215 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -590.817488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817488 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.513 local terms energy: -172.753639 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.153341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153341 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -185.755 Base-Backbone interact. energy: -0.220 local terms energy: -167.747812 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -52.726 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -546.453454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453454 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.948 local terms energy: -166.096936 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -555.067953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067953 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -157.112 Base-Backbone interact. energy: -2.095 local terms energy: -169.049193 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -543.997479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997479 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -162.072 Base-Backbone interact. energy: 0.771 local terms energy: -147.196030 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -513.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.745370 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.222 local terms energy: -142.139639 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -461.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.822156 (E_RNA) where: Base-Base interactions energy: -325.453 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.204 local terms energy: -136.165714 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -452.753173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753173 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.243 local terms energy: -145.264885 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -350.860629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.860629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.860629 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -104.085 Base-Backbone interact. energy: 0.016 local terms energy: -111.194527 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.777989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777989 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -185.213 Base-Backbone interact. energy: 2.756 local terms energy: -181.367189 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -623.815308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.815308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.815308 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -187.853 Base-Backbone interact. energy: -0.011 local terms energy: -172.122420 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -53.169 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -567.450864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450864 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.168 local terms energy: -151.842310 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -572.565696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565696 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -174.558 Base-Backbone interact. energy: -1.399 local terms energy: -167.735340 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.496 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -560.866826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866826 (E_RNA) where: Base-Base interactions energy: -390.217 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.423 local terms energy: -170.227024 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -550.871049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871049 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.198 local terms energy: -156.371345 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -492.663831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.663831 (E_RNA) where: Base-Base interactions energy: -349.208 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.259 local terms energy: -143.197337 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -436.533452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.533452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.533452 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.050 local terms energy: -135.097409 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -30.146 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -441.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.536220 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.337 local terms energy: -126.330633 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -353.899555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.899555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.899555 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -119.990 Base-Backbone interact. energy: 1.601 local terms energy: -113.954106 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -590.260976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260976 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.459 local terms energy: -177.016003 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -51.560 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -618.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.243566 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.100 local terms energy: -179.440957 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -563.320099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320099 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -166.969 Base-Backbone interact. energy: 0.209 local terms energy: -163.286235 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -562.019322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.019322 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.067 local terms energy: -161.718021 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677239 (E_RNA) where: Base-Base interactions energy: -386.816 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.112 local terms energy: -157.749758 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -42.032 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -554.046634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.046634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046634 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.601 local terms energy: -162.467135 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.819 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -513.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603038 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -158.160 Base-Backbone interact. energy: 1.413 local terms energy: -155.109846 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -418.938060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.938060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938060 (E_RNA) where: Base-Base interactions energy: -281.630 where: short stacking energy: -126.703 Base-Backbone interact. energy: -1.187 local terms energy: -136.121780 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -376.857538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.857538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857538 (E_RNA) where: Base-Base interactions energy: -264.131 where: short stacking energy: -109.475 Base-Backbone interact. energy: 2.113 local terms energy: -114.839250 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -16.435 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: 371 Temperature: 1.350000 Total energy: -355.689913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.689913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.689913 (E_RNA) where: Base-Base interactions energy: -239.694 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.448 local terms energy: -115.547470 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -630.724506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.724506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.724506 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.002 local terms energy: -185.376829 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -596.564288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564288 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -169.808 Base-Backbone interact. energy: -1.844 local terms energy: -185.707208 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.703601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703601 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.024 local terms energy: -175.880926 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.350140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350140 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.931 local terms energy: -160.794498 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -552.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523380 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -164.011 Base-Backbone interact. energy: 1.407 local terms energy: -174.557404 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -45.421 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -552.840693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.840693 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.613 local terms energy: -165.531259 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.575 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -510.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194663 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.568 local terms energy: -131.139992 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -414.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.034902 (E_RNA) where: Base-Base interactions energy: -279.822 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.701 local terms energy: -133.512010 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -426.210050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210050 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.324 local terms energy: -151.362854 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -28.341 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -345.949973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.949973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.949973 (E_RNA) where: Base-Base interactions energy: -229.661 where: short stacking energy: -106.503 Base-Backbone interact. energy: 0.075 local terms energy: -116.364455 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -19.870 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -626.927949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.927949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.927949 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.008 local terms energy: -186.720951 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -590.730037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.730037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730037 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.015 local terms energy: -173.962225 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.032 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -552.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.838234 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.014 local terms energy: -159.066162 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.572305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572305 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -179.784 Base-Backbone interact. energy: -0.546 local terms energy: -173.267311 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -561.941822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.941822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941822 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.518 local terms energy: -164.728369 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.799 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: 373 Temperature: 1.150000 Total energy: -543.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269851 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.541 local terms energy: -148.767983 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -41.019 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -538.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541451 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -164.893 Base-Backbone interact. energy: -2.462 local terms energy: -161.960501 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -18.986 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -468.219561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219561 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.275 local terms energy: -149.647859 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.180 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -399.289497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.289497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.289497 (E_RNA) where: Base-Base interactions energy: -284.174 where: short stacking energy: -114.845 Base-Backbone interact. energy: 0.840 local terms energy: -115.955908 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -361.640280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.640280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.640280 (E_RNA) where: Base-Base interactions energy: -252.011 where: short stacking energy: -111.511 Base-Backbone interact. energy: 0.307 local terms energy: -109.936373 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -632.624415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.624415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.624415 (E_RNA) where: Base-Base interactions energy: -453.146 where: short stacking energy: -200.841 Base-Backbone interact. energy: -0.283 local terms energy: -179.196203 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -55.018 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -584.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.877943 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -178.710 Base-Backbone interact. energy: -0.090 local terms energy: -175.382474 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -566.580508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580508 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.024 local terms energy: -168.659775 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -570.327780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.327780 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.342 local terms energy: -178.597974 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.639 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: 374 Temperature: 1.100000 Total energy: -549.708739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708739 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.145 local terms energy: -161.870155 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -540.772643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772643 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.018 local terms energy: -144.417985 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -538.277506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277506 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.695 local terms energy: -153.662529 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -480.655091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.655091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655091 (E_RNA) where: Base-Base interactions energy: -337.600 where: short stacking energy: -146.450 Base-Backbone interact. energy: -1.755 local terms energy: -141.300123 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -364.504448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.504448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504448 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -113.764 Base-Backbone interact. energy: -1.056 local terms energy: -120.470274 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -374.576717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.576717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.576717 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.267 local terms energy: -127.638831 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -623.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.309725 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.860 local terms energy: -192.312873 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -567.754786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754786 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.578 local terms energy: -173.984819 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.283279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283279 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -176.977 Base-Backbone interact. energy: -1.521 local terms energy: -162.796801 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -563.482613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482613 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -164.685 Base-Backbone interact. energy: 0.423 local terms energy: -169.302321 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -560.882602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882602 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.563 local terms energy: -168.541167 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -541.597505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597505 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.057 local terms energy: -156.527263 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -518.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.983141 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.131 local terms energy: -156.551777 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -444.586434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586434 (E_RNA) where: Base-Base interactions energy: -318.561 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.997 local terms energy: -125.029127 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -354.110315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110315 (E_RNA) where: Base-Base interactions energy: -238.135 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.155 local terms energy: -115.820344 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -370.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359506 (E_RNA) where: Base-Base interactions energy: -249.700 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.428 local terms energy: -120.231747 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -623.101759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.101759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.101759 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -184.735 Base-Backbone interact. energy: -0.661 local terms energy: -192.279889 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -54.725 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -573.119230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119230 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.375 local terms energy: -162.921683 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -45.226 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -574.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460897 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.105 local terms energy: -178.408678 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -574.481786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481786 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -184.122 Base-Backbone interact. energy: -0.982 local terms energy: -164.625218 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.672 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -564.714204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714204 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.119 local terms energy: -162.243294 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -21.214 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -530.094723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094723 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.369 local terms energy: -154.968859 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -46.310 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -523.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169290 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -160.144 Base-Backbone interact. energy: -1.148 local terms energy: -155.133175 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -492.832923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832923 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -155.389 Base-Backbone interact. energy: 0.612 local terms energy: -152.348718 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.744 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -404.707782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.707782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.707782 (E_RNA) where: Base-Base interactions energy: -284.966 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.165 local terms energy: -119.576914 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.149 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -352.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.178294 (E_RNA) where: Base-Base interactions energy: -234.193 where: short stacking energy: -102.691 Base-Backbone interact. energy: -1.180 local terms energy: -116.804898 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -626.932636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.932636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.932636 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -190.781 Base-Backbone interact. energy: -0.313 local terms energy: -177.831091 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -56.806 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.113196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113196 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -188.726 Base-Backbone interact. energy: -0.103 local terms energy: -171.995745 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -557.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084285 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.008 local terms energy: -172.150116 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -572.322643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322643 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.049 local terms energy: -174.357603 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.177 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -555.009028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009028 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -171.510 Base-Backbone interact. energy: 0.006 local terms energy: -162.899828 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -29.811 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -535.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736314 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.899 local terms energy: -163.211520 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -537.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316578 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.660 local terms energy: -158.111778 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -504.396123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396123 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.267 local terms energy: -150.723823 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -397.673896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673896 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -127.515 Base-Backbone interact. energy: -1.231 local terms energy: -126.306648 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -19.992 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -329.438643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.438643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438643 (E_RNA) where: Base-Base interactions energy: -222.561 where: short stacking energy: -100.344 Base-Backbone interact. energy: 1.079 local terms energy: -107.956565 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -589.484873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.484873 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.006 local terms energy: -180.711106 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.469 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -619.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.290687 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -188.344 Base-Backbone interact. energy: -0.109 local terms energy: -179.345664 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -561.057574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057574 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.772 local terms energy: -167.963843 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -550.242517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242517 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -176.585 Base-Backbone interact. energy: 3.295 local terms energy: -151.156748 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -556.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242356 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -168.452 Base-Backbone interact. energy: -1.013 local terms energy: -164.314840 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -552.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481590 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -175.972 Base-Backbone interact. energy: 0.294 local terms energy: -152.693718 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.082 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -526.666699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666699 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.967 local terms energy: -142.153029 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.915 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -486.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.277149 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.265 local terms energy: -130.495960 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -433.185098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.185098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.185098 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.118 local terms energy: -127.559748 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -27.728 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -337.928192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.928192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.928192 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -98.503 Base-Backbone interact. energy: -0.703 local terms energy: -127.883740 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -588.987747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987747 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -180.489 Base-Backbone interact. energy: -1.378 local terms energy: -173.862130 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -582.283718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283718 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -172.086 Base-Backbone interact. energy: -1.208 local terms energy: -164.291784 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -605.508919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508919 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.668 local terms energy: -176.728313 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -54.330 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -544.827484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827484 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.157 local terms energy: -159.880549 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.559 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -560.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687954 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.012 local terms energy: -157.936450 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -538.988497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988497 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.331 local terms energy: -160.006257 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -538.693762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693762 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.327 local terms energy: -156.048064 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -462.305108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.305108 (E_RNA) where: Base-Base interactions energy: -310.515 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.998 local terms energy: -150.792679 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -451.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.897484 (E_RNA) where: Base-Base interactions energy: -320.430 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.795 local terms energy: -130.672334 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -315.930166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.930166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.930166 (E_RNA) where: Base-Base interactions energy: -209.387 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.012 local terms energy: -106.530745 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -590.766242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766242 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.638 local terms energy: -160.481211 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -574.520657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520657 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.081 local terms energy: -165.615753 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -610.076762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076762 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -183.268 Base-Backbone interact. energy: 1.410 local terms energy: -178.649140 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -553.505649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505649 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.396 local terms energy: -160.802561 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -39.474 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: 380 Temperature: 1.100000 Total energy: -557.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172965 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -173.133 Base-Backbone interact. energy: -1.392 local terms energy: -145.798300 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -554.316790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316790 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -173.310 Base-Backbone interact. energy: -1.060 local terms energy: -161.115958 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -45.051 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -542.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564747 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.356 local terms energy: -150.048721 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -44.663 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -429.594969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.594969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.594969 (E_RNA) where: Base-Base interactions energy: -296.226 where: short stacking energy: -126.195 Base-Backbone interact. energy: 0.565 local terms energy: -133.933533 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -422.492229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.492229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.492229 (E_RNA) where: Base-Base interactions energy: -290.702 where: short stacking energy: -115.420 Base-Backbone interact. energy: 3.351 local terms energy: -135.141065 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -343.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728497 (E_RNA) where: Base-Base interactions energy: -241.854 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.529 local terms energy: -101.344769 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -597.171544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171544 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.859 local terms energy: -161.247427 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -45.042 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -614.529598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.529598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.529598 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.027 local terms energy: -183.655585 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -54.786 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: 381 Temperature: 1.000000 Total energy: -568.582030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582030 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.062 local terms energy: -155.753094 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -563.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.019663 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -166.100 Base-Backbone interact. energy: -1.249 local terms energy: -155.830213 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -543.973575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973575 (E_RNA) where: Base-Base interactions energy: -387.825 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.267 local terms energy: -155.881410 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -537.653467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653467 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.043 local terms energy: -161.493268 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -543.337442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337442 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.337 local terms energy: -145.910965 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -410.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.635235 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -116.838 Base-Backbone interact. energy: -1.194 local terms energy: -130.679320 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -17.406 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -417.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.040894 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.981 local terms energy: -136.085917 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -379.360028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360028 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.522 local terms energy: -125.419018 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -622.200883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.200883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.200883 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -187.950 Base-Backbone interact. energy: -0.044 local terms energy: -189.680072 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -59.137 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -590.821416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821416 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.344 local terms energy: -168.158488 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.088497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088497 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.640 local terms energy: -167.455086 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -560.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868937 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -174.796 Base-Backbone interact. energy: 1.246 local terms energy: -164.814281 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -559.257042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.257042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257042 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -171.436 Base-Backbone interact. energy: 0.398 local terms energy: -163.885003 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -503.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745839 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.226 local terms energy: -147.495721 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -41.116 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -531.227534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227534 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -167.071 Base-Backbone interact. energy: -1.911 local terms energy: -163.950743 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -401.467319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.467319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467319 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -121.652 Base-Backbone interact. energy: -1.991 local terms energy: -128.382981 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -411.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699737 (E_RNA) where: Base-Base interactions energy: -279.042 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.509 local terms energy: -132.147945 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -329.978869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.978869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.978869 (E_RNA) where: Base-Base interactions energy: -216.680 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.110 local terms energy: -113.189177 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -15.769 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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -620.107687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.107687 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.328 local terms energy: -176.745191 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -602.159666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159666 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -166.229 Base-Backbone interact. energy: 0.743 local terms energy: -179.057147 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -580.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339057 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -174.727 Base-Backbone interact. energy: -1.962 local terms energy: -167.683787 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -561.819894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819894 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -164.770 Base-Backbone interact. energy: -1.042 local terms energy: -161.509706 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -550.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712076 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -174.770 Base-Backbone interact. energy: 1.826 local terms energy: -159.978022 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -44.054 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -533.201939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201939 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.242 local terms energy: -155.121009 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -38.296 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -506.541552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541552 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.159 local terms energy: -156.711265 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -458.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322294 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.915 local terms energy: -126.978824 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -30.847 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -393.101674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.101674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101674 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.881 local terms energy: -123.370867 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -12.821 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -355.071223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.071223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.071223 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -98.825 Base-Backbone interact. energy: 0.839 local terms energy: -115.119334 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -622.265148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.265148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.265148 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.161 local terms energy: -184.481952 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -590.479594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.479594 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.338 local terms energy: -178.260268 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -572.176516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176516 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -168.297 Base-Backbone interact. energy: 1.230 local terms energy: -165.418085 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -44.995 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -562.756427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756427 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.318 local terms energy: -168.289318 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -557.774397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774397 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.244 local terms energy: -161.543981 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -518.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376708 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.398 local terms energy: -151.743439 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -504.581093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.581093 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.552 local terms energy: -149.153993 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -37.229 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -454.670585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670585 (E_RNA) where: Base-Base interactions energy: -317.459 where: short stacking energy: -143.954 Base-Backbone interact. energy: 0.921 local terms energy: -138.132915 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.228 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -368.028752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.028752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.028752 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -100.566 Base-Backbone interact. energy: -1.113 local terms energy: -128.824696 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -18.570 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -380.991404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.991404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991404 (E_RNA) where: Base-Base interactions energy: -263.541 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.568 local terms energy: -116.883190 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -618.124078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.124078 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -187.033 Base-Backbone interact. energy: -1.364 local terms energy: -181.977959 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.756928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756928 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.633 local terms energy: -171.035333 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.591 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.820632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820632 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.125 local terms energy: -170.861352 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.535 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -540.298072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.298072 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.382 local terms energy: -166.188372 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -560.350584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350584 (E_RNA) where: Base-Base interactions energy: -393.207 where: short stacking energy: -177.556 Base-Backbone interact. energy: -1.176 local terms energy: -165.967899 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -513.602430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.602430 (E_RNA) where: Base-Base interactions energy: -345.489 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.454 local terms energy: -167.659828 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -514.063741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063741 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -155.124 Base-Backbone interact. energy: 0.722 local terms energy: -151.087328 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -40.353 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -481.358538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.358538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358538 (E_RNA) where: Base-Base interactions energy: -348.380 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.040 local terms energy: -132.939122 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -31.359 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -373.583927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.583927 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -124.656 Base-Backbone interact. energy: -0.357 local terms energy: -116.161952 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -20.528 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -327.114099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.114099 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -100.586 Base-Backbone interact. energy: -1.059 local terms energy: -96.513522 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -609.902258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902258 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.146 local terms energy: -171.927257 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.698 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -622.698288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.698288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.698288 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -192.803 Base-Backbone interact. energy: 0.590 local terms energy: -192.461696 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -577.823210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823210 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.349 local terms energy: -171.639863 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -549.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435213 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.230 local terms energy: -170.208946 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -44.351 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -528.251766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251766 (E_RNA) where: Base-Base interactions energy: -360.675 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.228 local terms energy: -167.349102 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -44.134 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -531.499737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.499737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499737 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.636 local terms energy: -156.508900 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -19.514 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -513.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.734282 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -140.886 Base-Backbone interact. energy: -1.471 local terms energy: -149.682615 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -466.604498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.604498 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -132.485 Base-Backbone interact. energy: 0.078 local terms energy: -142.718205 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -334.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.244182 (E_RNA) where: Base-Base interactions energy: -219.072 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.375 local terms energy: -114.796902 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -365.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.786674 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.479 local terms energy: -127.595072 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -23.561 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.292772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292772 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.477 local terms energy: -187.501972 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -612.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317199 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.703 local terms energy: -176.552896 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.181838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181838 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -185.203 Base-Backbone interact. energy: 1.137 local terms energy: -168.372714 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -565.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771058 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -177.765 Base-Backbone interact. energy: 0.173 local terms energy: -163.146167 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -533.558781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558781 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.481 local terms energy: -158.854052 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -518.971022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.971022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.971022 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.271 local terms energy: -147.378317 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -512.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.300480 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -155.962 Base-Backbone interact. energy: 2.373 local terms energy: -150.514850 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -37.758 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -419.629702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.629702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.629702 (E_RNA) where: Base-Base interactions energy: -289.382 where: short stacking energy: -118.172 Base-Backbone interact. energy: -1.228 local terms energy: -129.020219 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -325.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589531 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.719 local terms energy: -129.118644 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -359.088571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088571 (E_RNA) where: Base-Base interactions energy: -242.467 where: short stacking energy: -100.038 Base-Backbone interact. energy: 0.329 local terms energy: -116.950586 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -627.312031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.312031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312031 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -186.009 Base-Backbone interact. energy: -0.223 local terms energy: -188.992666 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -57.800 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.805420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805420 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -172.173 Base-Backbone interact. energy: -1.126 local terms energy: -173.261731 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -577.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944690 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -166.329 Base-Backbone interact. energy: 0.765 local terms energy: -159.904277 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -553.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445230 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.651 local terms energy: -165.186674 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -43.191 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -534.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799352 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.101 local terms energy: -161.032292 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.366 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -524.853560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853560 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.619 local terms energy: -148.086508 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -500.728003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728003 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.295 local terms energy: -144.759787 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -436.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.752038 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -131.718 Base-Backbone interact. energy: 0.038 local terms energy: -141.552921 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -377.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.019679 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.429 local terms energy: -118.765271 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -271.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.972884 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.267 local terms energy: -105.575003 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -631.763918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.763918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.763918 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -189.024 Base-Backbone interact. energy: -0.012 local terms energy: -192.968932 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -589.385218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385218 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.249 local terms energy: -170.256704 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -561.010832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.010832 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -168.659 Base-Backbone interact. energy: -1.629 local terms energy: -150.800560 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -42.129 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -564.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272369 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -179.872 Base-Backbone interact. energy: 1.354 local terms energy: -158.340099 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -49.554 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: 389 Temperature: 1.100000 Total energy: -548.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907854 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -167.165 Base-Backbone interact. energy: -1.571 local terms energy: -157.226094 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.062530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.062530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062530 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.858 local terms energy: -167.049325 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -525.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541086 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -155.921 Base-Backbone interact. energy: 0.571 local terms energy: -147.963446 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -36.568 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -384.574323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574323 (E_RNA) where: Base-Base interactions energy: -262.564 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.310 local terms energy: -121.700762 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.409 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -388.640238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.640238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.640238 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.639 local terms energy: -135.060073 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -291.743474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743474 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.453 local terms energy: -111.304122 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -633.258299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.258299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.258299 (E_RNA) where: Base-Base interactions energy: -450.068 where: short stacking energy: -197.838 Base-Backbone interact. energy: -0.124 local terms energy: -183.066310 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -588.701261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701261 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.383 local terms energy: -175.458094 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -583.755612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755612 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.634 local terms energy: -169.576087 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.393 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -544.064524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064524 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.833 local terms energy: -165.196621 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -546.153318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.153318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153318 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -160.906 Base-Backbone interact. energy: 0.650 local terms energy: -164.814525 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -39.933 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -534.348676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348676 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -155.624 Base-Backbone interact. energy: -2.205 local terms energy: -154.407447 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -508.750652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.750652 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.697 local terms energy: -150.954775 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -405.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.406080 (E_RNA) where: Base-Base interactions energy: -269.916 where: short stacking energy: -121.161 Base-Backbone interact. energy: -1.837 local terms energy: -133.652539 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.620 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -403.801629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801629 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -127.870 Base-Backbone interact. energy: 0.576 local terms energy: -114.591929 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -290.194027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.194027 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -90.263 Base-Backbone interact. energy: 1.355 local terms energy: -112.028455 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -18.705 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -639.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.465752 (E_RNA) where: Base-Base interactions energy: -449.852 where: short stacking energy: -195.308 Base-Backbone interact. energy: -0.286 local terms energy: -189.327207 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -597.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137659 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.095 local terms energy: -172.884978 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -573.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.861256 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.395 local terms energy: -163.182304 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -558.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738804 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.678 local terms energy: -160.477740 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -536.159062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159062 (E_RNA) where: Base-Base interactions energy: -377.260 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.326 local terms energy: -158.572440 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -531.011134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.011134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011134 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.166 local terms energy: -153.008901 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -507.254468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254468 (E_RNA) where: Base-Base interactions energy: -361.614 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.299 local terms energy: -145.340996 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -409.553385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.553385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.553385 (E_RNA) where: Base-Base interactions energy: -273.618 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.001 local terms energy: -135.934249 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -365.217608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.217608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.217608 (E_RNA) where: Base-Base interactions energy: -245.931 where: short stacking energy: -103.606 Base-Backbone interact. energy: -0.960 local terms energy: -118.326459 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -15.232 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -312.349247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.349247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.349247 (E_RNA) where: Base-Base interactions energy: -204.018 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.061 local terms energy: -108.270263 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -20.947 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -635.684579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.684579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.684579 (E_RNA) where: Base-Base interactions energy: -451.969 where: short stacking energy: -196.707 Base-Backbone interact. energy: -0.261 local terms energy: -183.454871 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -54.583 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -594.308426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308426 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -163.965 Base-Backbone interact. energy: -1.193 local terms energy: -173.298695 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.950 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -574.157493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157493 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -174.508 Base-Backbone interact. energy: 0.755 local terms energy: -172.733064 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -562.008700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008700 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -158.132 Base-Backbone interact. energy: 0.364 local terms energy: -164.136526 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -555.178951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178951 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.264 local terms energy: -149.889435 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -526.800956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800956 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -162.431 Base-Backbone interact. energy: 1.504 local terms energy: -148.009131 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -45.955 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -527.206175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206175 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.098 local terms energy: -146.963178 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -416.941310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.941310 (E_RNA) where: Base-Base interactions energy: -277.914 where: short stacking energy: -126.252 Base-Backbone interact. energy: 0.976 local terms energy: -140.002929 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.240 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -378.287352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.287352 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -112.499 Base-Backbone interact. energy: 0.075 local terms energy: -130.003513 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -25.467 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -311.703352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.703352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703352 (E_RNA) where: Base-Base interactions energy: -181.730 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.502 local terms energy: -129.471149 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -13.496 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -640.019752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.019752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.019752 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.214 local terms energy: -181.593446 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.761919 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.142 local terms energy: -174.387256 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.652369 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -164.632 Base-Backbone interact. energy: 1.378 local terms energy: -173.650354 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.371 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -570.548345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.548345 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.904 local terms energy: -165.326806 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -44.373 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -554.533092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.533092 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.610 local terms energy: -155.583085 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -26.215 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -538.352279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352279 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.868 local terms energy: -149.994646 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -532.504134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.504134 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -164.854 Base-Backbone interact. energy: 0.039 local terms energy: -145.630455 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -412.501127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.501127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.501127 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.470 local terms energy: -121.181345 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -366.455293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.455293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.455293 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -127.378 Base-Backbone interact. energy: 0.015 local terms energy: -121.984932 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -293.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.203193 (E_RNA) where: Base-Base interactions energy: -185.780 where: short stacking energy: -84.942 Base-Backbone interact. energy: 0.775 local terms energy: -108.198124 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -640.663553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.663553 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -184.175 Base-Backbone interact. energy: -0.448 local terms energy: -192.882415 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -574.445410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445410 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.261 local terms energy: -172.283799 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -585.161783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161783 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.521 local terms energy: -177.147754 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -555.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893991 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.066 local terms energy: -167.173720 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -561.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414913 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -171.772 Base-Backbone interact. energy: 0.563 local terms energy: -160.491592 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -43.590 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -540.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479488 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.140 local terms energy: -152.783505 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.557633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557633 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -137.158 Base-Backbone interact. energy: 0.550 local terms energy: -149.491823 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -442.551560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.551560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.551560 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.329 local terms energy: -140.173070 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -369.110189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.110189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.110189 (E_RNA) where: Base-Base interactions energy: -240.686 where: short stacking energy: -110.159 Base-Backbone interact. energy: 1.417 local terms energy: -129.841698 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -306.707606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.707606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.707606 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -87.027 Base-Backbone interact. energy: 1.209 local terms energy: -118.084979 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -6.873 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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -628.951854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.951854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951854 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.159 local terms energy: -187.982373 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -26.389 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.773712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773712 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.931 local terms energy: -172.438134 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.895 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -570.674245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674245 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.110 local terms energy: -162.369608 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -570.357957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.357957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357957 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.659 local terms energy: -165.089172 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -49.325 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -561.304028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.304028 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.504 local terms energy: -162.897120 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -533.103452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103452 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -163.937 Base-Backbone interact. energy: -1.020 local terms energy: -146.370481 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.969 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -509.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257857 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.271 local terms energy: -135.558741 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -39.563 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -451.618176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.618176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618176 (E_RNA) where: Base-Base interactions energy: -306.583 where: short stacking energy: -136.129 Base-Backbone interact. energy: 0.355 local terms energy: -145.389762 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -368.310467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.310467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.310467 (E_RNA) where: Base-Base interactions energy: -251.693 where: short stacking energy: -114.586 Base-Backbone interact. energy: 1.069 local terms energy: -117.686076 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -282.029107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.029107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.029107 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -89.320 Base-Backbone interact. energy: 3.287 local terms energy: -98.687496 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -619.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995535 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.219 local terms energy: -178.786383 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -598.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474480 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.686 local terms energy: -178.454925 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -568.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201008 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -163.186 Base-Backbone interact. energy: -1.161 local terms energy: -159.002952 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -555.369114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369114 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.211 local terms energy: -167.677555 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -45.060 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -536.978147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978147 (E_RNA) where: Base-Base interactions energy: -375.025 where: short stacking energy: -155.305 Base-Backbone interact. energy: -1.058 local terms energy: -160.895276 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -46.674 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -541.897185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897185 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.312 local terms energy: -149.345046 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -526.261829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261829 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.897 local terms energy: -159.371792 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -469.515144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.515144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.515144 (E_RNA) where: Base-Base interactions energy: -330.439 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.630 local terms energy: -138.445973 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -399.636926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636926 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.288 local terms energy: -121.692004 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -16.125 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -279.850929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850929 (E_RNA) where: Base-Base interactions energy: -158.188 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.736 local terms energy: -120.926589 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -618.862512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.862512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862512 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -189.152 Base-Backbone interact. energy: -0.130 local terms energy: -185.191990 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -579.603779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603779 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.736 local terms energy: -164.709209 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -575.351455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.351455 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -169.310 Base-Backbone interact. energy: 0.552 local terms energy: -167.377912 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -562.886057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886057 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -167.196 Base-Backbone interact. energy: -1.007 local terms energy: -148.676672 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -45.929 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.776831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776831 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.386 local terms energy: -171.668065 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -538.823024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823024 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -162.215 Base-Backbone interact. energy: -1.254 local terms energy: -147.170013 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.879 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -541.286606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286606 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.978 local terms energy: -150.769996 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.926 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -479.524663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.524663 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.508 local terms energy: -138.994873 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -402.449065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.449065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.449065 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.995 local terms energy: -117.485400 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -297.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789075 (E_RNA) where: Base-Base interactions energy: -171.027 where: short stacking energy: -87.206 Base-Backbone interact. energy: 0.504 local terms energy: -127.265864 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -19.808 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -614.177210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.177210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.177210 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.129 local terms energy: -183.277828 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -52.196 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.671223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671223 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -165.828 Base-Backbone interact. energy: 0.172 local terms energy: -179.929660 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -579.356680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.356680 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -174.617 Base-Backbone interact. energy: 0.807 local terms energy: -171.458821 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -554.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.388269 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.014 local terms energy: -164.187307 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -566.241499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241499 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -181.120 Base-Backbone interact. energy: 1.061 local terms energy: -160.396512 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.244 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -539.818724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818724 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.247 local terms energy: -153.198543 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -514.096251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.096251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096251 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -153.520 Base-Backbone interact. energy: 0.507 local terms energy: -140.279882 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -499.718804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718804 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.711 local terms energy: -150.593525 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -405.905886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.905886 (E_RNA) where: Base-Base interactions energy: -277.324 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.452 local terms energy: -128.129383 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -298.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.587885 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -90.905 Base-Backbone interact. energy: 0.027 local terms energy: -96.332743 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -14.792 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -611.641497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.641497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641497 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -180.042 Base-Backbone interact. energy: 0.122 local terms energy: -178.233991 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.526643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.526643 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.447 local terms energy: -183.056720 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -575.390878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390878 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -172.356 Base-Backbone interact. energy: -1.271 local terms energy: -158.897079 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -571.184293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184293 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -192.976 Base-Backbone interact. energy: -0.013 local terms energy: -157.102772 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -45.503 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -536.040374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.040374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040374 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -156.378 Base-Backbone interact. energy: -1.079 local terms energy: -152.361563 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -43.053 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -519.735646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735646 (E_RNA) where: Base-Base interactions energy: -369.244 where: short stacking energy: -148.555 Base-Backbone interact. energy: 2.488 local terms energy: -152.979538 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -523.257975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257975 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -165.799 Base-Backbone interact. energy: 0.223 local terms energy: -136.883947 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.679 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -485.453332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.453332 (E_RNA) where: Base-Base interactions energy: -333.069 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.325 local terms energy: -152.059444 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.909 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -406.146938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.146938 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.602 local terms energy: -133.327352 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.096 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -324.165987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.165987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165987 (E_RNA) where: Base-Base interactions energy: -199.277 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.039 local terms energy: -124.849965 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -623.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939730 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.581 local terms energy: -188.553969 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -53.100 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: 400 Temperature: 0.950000 Total energy: -596.750024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750024 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -178.104 Base-Backbone interact. energy: -1.253 local terms energy: -182.919247 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.089 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -581.178416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178416 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.640 local terms energy: -157.469104 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -558.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207243 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -171.780 Base-Backbone interact. energy: 1.022 local terms energy: -143.531870 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -550.255089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.255089 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.685 local terms energy: -147.112044 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -42.302 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -474.388601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.388601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.388601 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -143.590 Base-Backbone interact. energy: 6.683 local terms energy: -148.920175 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -520.916225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.916225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.916225 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.193 local terms energy: -154.163636 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -37.062 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -509.988043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.988043 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -152.494 Base-Backbone interact. energy: 0.343 local terms energy: -148.214811 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.642 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -389.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.561781 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.087 local terms energy: -128.837086 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -317.401330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.401330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.401330 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -92.067 Base-Backbone interact. energy: 0.028 local terms energy: -108.949159 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -621.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.652439 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -186.970 Base-Backbone interact. energy: -1.006 local terms energy: -178.655830 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -593.850535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850535 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -186.508 Base-Backbone interact. energy: -0.565 local terms energy: -164.152578 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -14.826 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -581.096156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096156 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.244 local terms energy: -165.099794 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.122 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: 401 Temperature: 1.050000 Total energy: -563.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321705 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.759 local terms energy: -166.183487 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.528 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -536.456144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.456144 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -161.857 Base-Backbone interact. energy: -1.681 local terms energy: -162.674804 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -42.213 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -538.423938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.423938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423938 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -160.439 Base-Backbone interact. energy: 0.568 local terms energy: -154.432513 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -41.867 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -492.044206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.044206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.044206 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.285 local terms energy: -142.070918 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -525.375756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.375756 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -163.578 Base-Backbone interact. energy: 0.428 local terms energy: -155.953396 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -386.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151588 (E_RNA) where: Base-Base interactions energy: -262.848 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.151 local terms energy: -123.151997 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -321.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.403458 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -92.291 Base-Backbone interact. energy: -1.786 local terms energy: -117.634579 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -9.526 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -618.699812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.699812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.699812 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -173.727 Base-Backbone interact. energy: 0.127 local terms energy: -187.061314 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -24.615 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -593.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336555 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.585 local terms energy: -178.909017 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -581.201962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201962 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.759 local terms energy: -173.368426 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -49.962 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -564.634159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634159 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.023 local terms energy: -162.418065 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -553.895033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895033 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.077 local terms energy: -158.706542 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -46.763 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -541.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013866 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -159.614 Base-Backbone interact. energy: 0.819 local terms energy: -165.294474 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.917 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -527.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137192 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.127 local terms energy: -158.794743 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -485.378496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.378496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.378496 (E_RNA) where: Base-Base interactions energy: -335.607 where: short stacking energy: -135.562 Base-Backbone interact. energy: -1.413 local terms energy: -148.357978 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -364.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930749 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -113.075 Base-Backbone interact. energy: -0.045 local terms energy: -123.794398 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -323.874884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.874884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.874884 (E_RNA) where: Base-Base interactions energy: -210.269 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.198 local terms energy: -113.407703 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -25.966 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -620.903162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.903162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.903162 (E_RNA) where: Base-Base interactions energy: -454.362 where: short stacking energy: -188.775 Base-Backbone interact. energy: -0.063 local terms energy: -166.477962 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -606.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859960 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.529 local terms energy: -178.685287 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -578.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321810 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.820 local terms energy: -176.448731 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.395 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -563.524537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524537 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.542 local terms energy: -160.454475 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -553.065038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065038 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.095 local terms energy: -160.932996 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.175 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -536.077798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077798 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.137 local terms energy: -159.038452 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -511.945673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945673 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.535 local terms energy: -151.212980 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -458.647106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.647106 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.349 local terms energy: -149.615829 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -34.211 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -379.823687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823687 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -114.836 Base-Backbone interact. energy: 1.282 local terms energy: -129.041556 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -342.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931805 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -107.721 Base-Backbone interact. energy: 0.754 local terms energy: -105.565818 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -20.029 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -624.516064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516064 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -190.432 Base-Backbone interact. energy: -0.051 local terms energy: -184.163079 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852152 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.773 local terms energy: -176.500786 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -575.085444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085444 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.204 local terms energy: -166.690762 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -559.377123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377123 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -167.289 Base-Backbone interact. energy: 1.759 local terms energy: -173.237751 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -27.273 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220137 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.319 local terms energy: -156.097354 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -47.008 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -537.494212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494212 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -155.404 Base-Backbone interact. energy: -1.928 local terms energy: -159.863584 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -44.368 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.706571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706571 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -165.584 Base-Backbone interact. energy: 0.286 local terms energy: -152.120610 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -450.132763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132763 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -131.818 Base-Backbone interact. energy: 2.683 local terms energy: -131.055602 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -365.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.990119 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -115.770 Base-Backbone interact. energy: -1.090 local terms energy: -127.670035 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -352.070630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.070630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070630 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.454 local terms energy: -114.832883 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -619.012930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.012930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.012930 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.447 local terms energy: -187.715443 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -591.270766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270766 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -175.007 Base-Backbone interact. energy: 0.195 local terms energy: -174.845115 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.696 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -575.226585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226585 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -162.270 Base-Backbone interact. energy: 2.186 local terms energy: -179.866158 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.513 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -570.993107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993107 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.640 local terms energy: -169.401309 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -549.559650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559650 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.714 local terms energy: -166.868284 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -541.226584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226584 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -160.857 Base-Backbone interact. energy: 1.542 local terms energy: -159.100277 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.700 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -534.998973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998973 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -166.531 Base-Backbone interact. energy: 0.582 local terms energy: -168.172988 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -43.567 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -466.540624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.540624 (E_RNA) where: Base-Base interactions energy: -315.208 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.657 local terms energy: -150.675561 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -44.524 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -356.015924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.015924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.015924 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.684 local terms energy: -124.191963 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -359.165350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.165350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.165350 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.170 local terms energy: -121.382895 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -621.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.127844 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -184.349 Base-Backbone interact. energy: -0.005 local terms energy: -188.961935 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419167 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.305 local terms energy: -181.533826 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -573.538443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538443 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.113 local terms energy: -168.476262 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -568.567141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567141 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.073 local terms energy: -164.169565 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -533.458323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458323 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.108 local terms energy: -160.431212 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -538.753739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753739 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.886 local terms energy: -144.634409 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.937 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -514.099829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099829 (E_RNA) where: Base-Base interactions energy: -371.415 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.102 local terms energy: -142.582640 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.149 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -432.848811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.848811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.848811 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.059 local terms energy: -128.897284 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -367.559792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.559792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.559792 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.537 local terms energy: -123.643517 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -330.714116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.714116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714116 (E_RNA) where: Base-Base interactions energy: -212.955 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.124 local terms energy: -117.635376 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -24.967 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -623.070554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.070554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.070554 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.990 local terms energy: -182.235141 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -587.807378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807378 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.083 local terms energy: -168.906882 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -585.459696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459696 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -167.914 Base-Backbone interact. energy: -1.387 local terms energy: -174.083959 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -583.239762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239762 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.112 local terms energy: -168.415459 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.269155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269155 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -168.512 Base-Backbone interact. energy: 0.712 local terms energy: -177.477559 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.656 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -535.945686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945686 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.017 local terms energy: -166.042744 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -45.996 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: 407 Temperature: 1.200000 Total energy: -496.930263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930263 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.559 local terms energy: -146.584462 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -471.095439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.095439 (E_RNA) where: Base-Base interactions energy: -320.445 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.213 local terms energy: -150.437308 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -376.732111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.732111 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.073 local terms energy: -118.600106 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -304.442885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.442885 (E_RNA) where: Base-Base interactions energy: -180.312 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.227 local terms energy: -123.903365 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -17.004 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -624.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356542 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.049 local terms energy: -190.413432 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -56.300 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -587.046045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046045 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.243 local terms energy: -161.915501 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -576.386037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.386037 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.284 local terms energy: -166.535674 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -565.206081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206081 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.346 local terms energy: -157.216201 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -547.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235148 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.580 local terms energy: -166.191016 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -528.711526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711526 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.434 local terms energy: -149.076812 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -487.373215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373215 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.087 local terms energy: -139.677776 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -15.085 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -427.193941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.193941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.193941 (E_RNA) where: Base-Base interactions energy: -283.689 where: short stacking energy: -127.500 Base-Backbone interact. energy: 0.370 local terms energy: -143.875158 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -345.373893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.373893 (E_RNA) where: Base-Base interactions energy: -243.676 where: short stacking energy: -98.766 Base-Backbone interact. energy: -2.824 local terms energy: -98.874745 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -12.618 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -279.045537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.045537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.045537 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -82.257 Base-Backbone interact. energy: 0.916 local terms energy: -108.735107 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -622.729826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.729826 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.416 local terms energy: -190.776814 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.115820 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -183.699 Base-Backbone interact. energy: -1.056 local terms energy: -175.278567 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -562.926498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926498 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.013 local terms energy: -161.429621 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -543.770893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770893 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.788 local terms energy: -163.836639 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -577.897842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897842 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.357 local terms energy: -158.358301 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -518.260619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260619 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.134 local terms energy: -165.562083 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -45.370 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -512.967200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.967200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.967200 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.715 local terms energy: -135.131925 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.412 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -447.819873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.819873 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -138.088 Base-Backbone interact. energy: 1.116 local terms energy: -130.819004 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -368.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.475901 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.886 local terms energy: -134.355022 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -296.313777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.313777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.313777 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -91.927 Base-Backbone interact. energy: -1.597 local terms energy: -130.781063 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -622.073844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.073844 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.003 local terms energy: -182.750124 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -56.361 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -587.509340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509340 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.673 local terms energy: -170.736400 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183782 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.590 local terms energy: -174.757740 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -24.140 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -547.221856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221856 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -171.176 Base-Backbone interact. energy: -1.013 local terms energy: -171.430460 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -46.434 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -521.500173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500173 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.897 local terms energy: -161.352631 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -535.313911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313911 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.531 local terms energy: -150.470632 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -44.270 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -504.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205730 (E_RNA) where: Base-Base interactions energy: -361.673 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.504 local terms energy: -142.028950 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -429.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.724431 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -131.290 Base-Backbone interact. energy: 1.949 local terms energy: -137.643564 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -32.208 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -320.727652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.727652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727652 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.689 local terms energy: -128.315011 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -333.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001919 (E_RNA) where: Base-Base interactions energy: -218.372 where: short stacking energy: -89.619 Base-Backbone interact. energy: 1.920 local terms energy: -116.549770 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -13.235 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -610.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493410 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -185.538 Base-Backbone interact. energy: -0.271 local terms energy: -176.555101 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -54.137 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: 411 Temperature: 0.950000 Total energy: -592.296407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296407 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.015 local terms energy: -162.143181 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.143 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.155567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155567 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.134 local terms energy: -172.593916 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -540.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381961 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.300 local terms energy: -175.825107 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.083 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -506.461562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.461562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461562 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -159.451 Base-Backbone interact. energy: 0.250 local terms energy: -152.979938 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.631 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -539.217320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217320 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -163.125 Base-Backbone interact. energy: 1.516 local terms energy: -143.635512 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -488.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.792975 (E_RNA) where: Base-Base interactions energy: -343.341 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.154 local terms energy: -145.298125 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -422.829049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.829049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.829049 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -127.427 Base-Backbone interact. energy: 1.769 local terms energy: -131.512850 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -300.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.738191 (E_RNA) where: Base-Base interactions energy: -173.973 where: short stacking energy: -82.755 Base-Backbone interact. energy: -1.165 local terms energy: -125.600539 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -339.401807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.401807 (E_RNA) where: Base-Base interactions energy: -215.270 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.826 local terms energy: -123.305824 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.353680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353680 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -186.325 Base-Backbone interact. energy: -0.675 local terms energy: -175.634601 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.982039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982039 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.523 local terms energy: -188.136239 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -573.100426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100426 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -171.224 Base-Backbone interact. energy: 0.036 local terms energy: -175.589351 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.345 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -565.334916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334916 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.222 local terms energy: -162.426281 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -552.000204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000204 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.242 local terms energy: -165.609307 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -46.288 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -495.774410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.774410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774410 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.140 local terms energy: -142.340894 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -43.527 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -497.063048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063048 (E_RNA) where: Base-Base interactions energy: -356.113 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.404 local terms energy: -140.546574 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -428.390845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.390845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390845 (E_RNA) where: Base-Base interactions energy: -299.496 where: short stacking energy: -127.639 Base-Backbone interact. energy: 0.111 local terms energy: -129.005551 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -392.283312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.283312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.283312 (E_RNA) where: Base-Base interactions energy: -256.407 where: short stacking energy: -117.122 Base-Backbone interact. energy: -1.145 local terms energy: -134.731085 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -21.262 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -321.116225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116225 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.409 local terms energy: -116.357469 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -17.657 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.292933 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -179.831 Base-Backbone interact. energy: -1.004 local terms energy: -183.069880 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -608.438250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.438250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438250 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -182.198 Base-Backbone interact. energy: -0.968 local terms energy: -184.930553 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -568.238941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238941 (E_RNA) where: Base-Base interactions energy: -393.382 where: short stacking energy: -165.481 Base-Backbone interact. energy: -1.630 local terms energy: -173.226985 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.037 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -558.908307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908307 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.985 local terms energy: -171.853467 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.550 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -556.465060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465060 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.166 local terms energy: -161.556062 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -497.359551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359551 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.014 local terms energy: -160.853957 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -492.119562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119562 (E_RNA) where: Base-Base interactions energy: -363.533 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.680 local terms energy: -127.906469 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -33.772 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: 413 Temperature: 1.250000 Total energy: -439.303082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.303082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.303082 (E_RNA) where: Base-Base interactions energy: -287.393 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.737 local terms energy: -151.173381 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -366.995468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.995468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.995468 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -106.128 Base-Backbone interact. energy: -1.483 local terms energy: -118.220663 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -17.509 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -292.301974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301974 (E_RNA) where: Base-Base interactions energy: -180.761 where: short stacking energy: -96.755 Base-Backbone interact. energy: -1.482 local terms energy: -110.059583 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -599.784926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784926 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -188.670 Base-Backbone interact. energy: -0.651 local terms energy: -177.607610 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -608.937666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937666 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.457 local terms energy: -189.381189 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -573.780812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780812 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.686 local terms energy: -172.406085 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -43.094 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -566.512502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.512502 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.075 local terms energy: -155.669288 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -547.477902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.477902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477902 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.510 local terms energy: -157.973262 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -35.766 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -493.701833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.701833 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.134 local terms energy: -145.740658 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -38.633 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -489.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401396 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.142 local terms energy: -128.940403 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -30.187 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -433.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.181748 (E_RNA) where: Base-Base interactions energy: -302.976 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.877 local terms energy: -129.328732 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -381.804993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.804993 (E_RNA) where: Base-Base interactions energy: -260.240 where: short stacking energy: -121.464 Base-Backbone interact. energy: -0.794 local terms energy: -120.771315 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -19.756 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -277.181439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.181439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.181439 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.169 local terms energy: -105.131039 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692242 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.690 local terms energy: -173.881106 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -597.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.945699 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -180.382 Base-Backbone interact. energy: -0.363 local terms energy: -188.622985 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -566.849443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849443 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -178.716 Base-Backbone interact. energy: -0.016 local terms energy: -169.024020 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -565.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637600 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.518 local terms energy: -167.294148 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -556.731065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731065 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.007 local terms energy: -163.602081 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -504.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537068 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.232 local terms energy: -146.132237 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -35.278 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -504.474744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.474744 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.107 local terms energy: -158.568295 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -371.589029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.589029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.589029 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -109.861 Base-Backbone interact. energy: -1.165 local terms energy: -125.427354 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -409.639890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.639890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.639890 (E_RNA) where: Base-Base interactions energy: -278.041 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.772 local terms energy: -130.826825 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -296.203832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.203832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.203832 (E_RNA) where: Base-Base interactions energy: -184.627 where: short stacking energy: -91.487 Base-Backbone interact. energy: 0.223 local terms energy: -111.799912 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -10.936 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785400 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -187.890 Base-Backbone interact. energy: -1.320 local terms energy: -183.839990 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -593.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587698 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -190.406 Base-Backbone interact. energy: -0.326 local terms energy: -180.037546 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -577.002549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002549 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -177.995 Base-Backbone interact. energy: 0.469 local terms energy: -164.563853 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.945 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -550.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302243 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.176 local terms energy: -153.916301 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -41.095 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -521.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.769289 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.267 local terms energy: -158.979213 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -532.924234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924234 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -155.341 Base-Backbone interact. energy: 0.068 local terms energy: -154.597295 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -493.494959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494959 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.943 local terms energy: -144.566173 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -375.194791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.194791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.194791 (E_RNA) where: Base-Base interactions energy: -250.853 where: short stacking energy: -121.917 Base-Backbone interact. energy: 0.178 local terms energy: -124.520292 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -22.685 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -435.385480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.385480 (E_RNA) where: Base-Base interactions energy: -291.880 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.407 local terms energy: -143.098758 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -316.913064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.913064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.913064 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.567 local terms energy: -112.012282 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -620.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.502847 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -180.802 Base-Backbone interact. energy: -0.007 local terms energy: -194.156391 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -587.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850370 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -178.483 Base-Backbone interact. energy: -0.355 local terms energy: -177.663027 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.223 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -574.144297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144297 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.179 local terms energy: -170.960856 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -560.651173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651173 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.850 local terms energy: -166.462644 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -515.836469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836469 (E_RNA) where: Base-Base interactions energy: -348.436 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.205 local terms energy: -167.195679 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -522.972447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972447 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -151.909 Base-Backbone interact. energy: -1.126 local terms energy: -153.597406 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -527.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.460343 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.278 local terms energy: -144.793857 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -433.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.275248 (E_RNA) where: Base-Base interactions energy: -297.968 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.139 local terms energy: -135.168604 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -381.966321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.966321 (E_RNA) where: Base-Base interactions energy: -266.985 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.446 local terms energy: -114.534671 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -292.982926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.982926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982926 (E_RNA) where: Base-Base interactions energy: -177.078 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.422 local terms energy: -115.483547 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -611.892035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892035 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -189.358 Base-Backbone interact. energy: -0.003 local terms energy: -180.375660 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -53.035 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: 418 Temperature: 0.950000 Total energy: -600.013874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.013874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013874 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.003 local terms energy: -177.501242 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -568.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859075 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.042 local terms energy: -168.864974 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -580.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517274 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -181.553 Base-Backbone interact. energy: -0.186 local terms energy: -166.393688 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.360 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -512.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043144 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -151.103 Base-Backbone interact. energy: -1.234 local terms energy: -141.334064 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -525.064970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.064970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.064970 (E_RNA) where: Base-Base interactions energy: -358.617 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.229 local terms energy: -166.219180 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.728 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: 418 Temperature: 1.200000 Total energy: -529.795961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795961 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.447 local terms energy: -141.879683 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -31.225 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -411.746156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.746156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.746156 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.294 local terms energy: -141.977863 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -369.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.221225 (E_RNA) where: Base-Base interactions energy: -249.705 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.142 local terms energy: -118.374119 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -26.524 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -285.139603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.139603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.139603 (E_RNA) where: Base-Base interactions energy: -159.050 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.555 local terms energy: -125.533811 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.547 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -626.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.091340 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -189.129 Base-Backbone interact. energy: -1.716 local terms energy: -188.362169 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -572.529244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529244 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.003 local terms energy: -170.807113 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211124 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -176.162 Base-Backbone interact. energy: -0.576 local terms energy: -176.388906 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.950607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.950607 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -171.242 Base-Backbone interact. energy: -1.426 local terms energy: -166.736030 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.261 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -525.446183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.446183 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.182 local terms energy: -157.230520 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -516.565757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.565757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565757 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.880 local terms energy: -160.121888 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -508.695497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.695497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695497 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -136.430 Base-Backbone interact. energy: 0.368 local terms energy: -136.189730 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -425.939505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.939505 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.822 local terms energy: -140.430302 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -350.165011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.165011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.165011 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -98.626 Base-Backbone interact. energy: 0.562 local terms energy: -117.186237 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -22.570 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -290.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.642092 (E_RNA) where: Base-Base interactions energy: -172.191 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.532 local terms energy: -117.919381 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -15.853 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -616.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565926 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -182.464 Base-Backbone interact. energy: -0.078 local terms energy: -182.653422 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -54.476 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -579.141466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141466 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.007 local terms energy: -178.759551 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -576.717869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717869 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.786 local terms energy: -168.262769 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -581.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531181 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -179.886 Base-Backbone interact. energy: 0.943 local terms energy: -172.792197 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -532.713890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713890 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.465 local terms energy: -159.841543 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -36.809 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -524.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482470 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -167.378 Base-Backbone interact. energy: 0.515 local terms energy: -157.901375 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -43.772 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -524.271131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.271131 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.931 local terms energy: -143.670234 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -427.181246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.181246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.181246 (E_RNA) where: Base-Base interactions energy: -284.587 where: short stacking energy: -131.809 Base-Backbone interact. energy: 0.152 local terms energy: -142.746366 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.164 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -375.066265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.066265 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.886 local terms energy: -116.929739 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -296.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.867152 (E_RNA) where: Base-Base interactions energy: -175.080 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.142 local terms energy: -121.645677 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -17.329 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.087720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087720 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -183.948 Base-Backbone interact. energy: -0.328 local terms energy: -183.122441 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.881778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881778 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.365 local terms energy: -175.061636 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -570.795070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795070 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.602 local terms energy: -170.748210 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -561.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134642 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.601 local terms energy: -161.793437 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -541.735308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735308 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.474 local terms energy: -154.078350 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -47.071 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -538.663457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663457 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.444 local terms energy: -151.744642 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -473.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577499 (E_RNA) where: Base-Base interactions energy: -332.551 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.419 local terms energy: -141.445174 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.537 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -363.073846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.073846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.073846 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.297 local terms energy: -118.317096 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -14.570 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -427.909644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.909644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.909644 (E_RNA) where: Base-Base interactions energy: -291.477 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.266 local terms energy: -136.166401 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -280.761579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.761579 (E_RNA) where: Base-Base interactions energy: -163.711 where: short stacking energy: -78.783 Base-Backbone interact. energy: -0.666 local terms energy: -116.385007 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -624.308398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.308398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308398 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.447 local terms energy: -188.382221 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -586.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284793 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -167.249 Base-Backbone interact. energy: 0.711 local terms energy: -169.642458 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -48.328 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -561.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505456 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.255 local terms energy: -173.426326 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -573.178892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.178892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178892 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -188.782 Base-Backbone interact. energy: -0.630 local terms energy: -168.942752 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -561.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530282 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.198 local terms energy: -150.050496 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.725 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.807694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807694 (E_RNA) where: Base-Base interactions energy: -357.247 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.160 local terms energy: -162.400204 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -42.339 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -462.386671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.386671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.386671 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -148.033 Base-Backbone interact. energy: -1.458 local terms energy: -137.793963 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -387.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082607 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.219 local terms energy: -138.062999 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -416.378366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.378366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.378366 (E_RNA) where: Base-Base interactions energy: -275.542 where: short stacking energy: -114.113 Base-Backbone interact. energy: 1.604 local terms energy: -142.439999 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -35.141 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -308.978068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.978068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978068 (E_RNA) where: Base-Base interactions energy: -190.541 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.484 local terms energy: -117.952892 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -624.577929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.577929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577929 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.021 local terms energy: -184.756366 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -592.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258435 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -172.609 Base-Backbone interact. energy: -1.092 local terms energy: -166.094096 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -556.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740746 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.543 local terms energy: -159.219481 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -49.142 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -562.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.548764 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.362 local terms energy: -166.850721 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -553.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109590 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.552 local terms energy: -161.694539 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -476.062051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.062051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.062051 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.694 local terms energy: -156.586953 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -32.543 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -512.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.370395 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.070 local terms energy: -148.056307 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -446.226879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.226879 (E_RNA) where: Base-Base interactions energy: -306.645 where: short stacking energy: -131.797 Base-Backbone interact. energy: 1.593 local terms energy: -141.175250 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -33.742 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -380.256697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.256697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256697 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.531 local terms energy: -118.787864 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -25.832 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -290.404215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.404215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404215 (E_RNA) where: Base-Base interactions energy: -164.594 where: short stacking energy: -82.177 Base-Backbone interact. energy: 0.059 local terms energy: -125.868722 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -613.455752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455752 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.892 local terms energy: -171.272046 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.438 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: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.603109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603109 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -186.029 Base-Backbone interact. energy: -0.126 local terms energy: -181.416534 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.832033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.832033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832033 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.876 local terms energy: -174.912391 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -565.780719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780719 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.048 local terms energy: -164.924856 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -44.681 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -549.063616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.063616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063616 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.259 local terms energy: -157.368843 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -491.771752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.771752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.771752 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -141.591 Base-Backbone interact. energy: 0.380 local terms energy: -146.679839 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -33.675 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: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -519.940065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.940065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940065 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -159.570 Base-Backbone interact. energy: -1.042 local terms energy: -159.687111 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -471.692423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.692423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.692423 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -147.088 Base-Backbone interact. energy: -1.710 local terms energy: -164.564982 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -39.946 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -359.603117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.603117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.603117 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.027 local terms energy: -107.112896 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -296.346379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.346379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.346379 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -89.437 Base-Backbone interact. energy: 0.479 local terms energy: -118.424884 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.779466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779466 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -171.879 Base-Backbone interact. energy: -1.155 local terms energy: -188.579444 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.430250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430250 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -179.729 Base-Backbone interact. energy: -1.638 local terms energy: -174.986153 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -586.456749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456749 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.865 local terms energy: -173.198279 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -567.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100898 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.192 local terms energy: -176.906757 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -538.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193359 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.792 local terms energy: -156.455689 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317456 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.083 local terms energy: -150.065980 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -507.823278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.823278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.823278 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.024 local terms energy: -152.957805 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -39.842 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -449.367281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.367281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367281 (E_RNA) where: Base-Base interactions energy: -294.047 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.153 local terms energy: -155.166676 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -37.099 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -361.215699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.215699 (E_RNA) where: Base-Base interactions energy: -248.881 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.743 local terms energy: -111.591850 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -278.701630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.701630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.701630 (E_RNA) where: Base-Base interactions energy: -167.883 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.456 local terms energy: -110.362986 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -606.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602206 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -176.998 Base-Backbone interact. energy: -0.225 local terms energy: -184.241106 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -24.299 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -581.557226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557226 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -177.518 Base-Backbone interact. energy: -1.121 local terms energy: -171.332923 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -601.818319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818319 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.388 local terms energy: -190.059680 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -560.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011326 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.027 local terms energy: -168.518372 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -526.567372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.567372 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.447 local terms energy: -159.616866 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -532.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336424 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.699 local terms energy: -140.691372 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -469.367943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.367943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367943 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -136.988 Base-Backbone interact. energy: 0.712 local terms energy: -140.280464 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.527 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -451.252771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.252771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252771 (E_RNA) where: Base-Base interactions energy: -311.169 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.203 local terms energy: -139.880781 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -304.931850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.931850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.931850 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.318 local terms energy: -110.537443 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -16.731 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -365.116892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116892 (E_RNA) where: Base-Base interactions energy: -258.155 where: short stacking energy: -106.063 Base-Backbone interact. energy: -1.068 local terms energy: -105.893891 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -13.474 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.425849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.425849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425849 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -187.181 Base-Backbone interact. energy: -0.074 local terms energy: -175.181573 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -608.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437586 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -187.875 Base-Backbone interact. energy: -0.002 local terms energy: -173.293019 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -573.122751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122751 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -167.838 Base-Backbone interact. energy: -1.062 local terms energy: -165.152892 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -46.401 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -549.869306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869306 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.415 local terms energy: -151.863430 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -547.124259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124259 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.229 local terms energy: -163.685349 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -529.825061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.825061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825061 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -148.438 Base-Backbone interact. energy: -1.323 local terms energy: -158.319122 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -470.803744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.803744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.803744 (E_RNA) where: Base-Base interactions energy: -338.551 where: short stacking energy: -144.843 Base-Backbone interact. energy: -1.145 local terms energy: -131.107089 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.616 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -467.092449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092449 (E_RNA) where: Base-Base interactions energy: -309.378 where: short stacking energy: -144.399 Base-Backbone interact. energy: 1.085 local terms energy: -158.799152 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -310.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.226344 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -98.439 Base-Backbone interact. energy: 1.041 local terms energy: -118.924605 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -364.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.139562 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.955 local terms energy: -129.371017 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.030 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438711 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -178.063 Base-Backbone interact. energy: -0.046 local terms energy: -179.531611 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204537 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -184.516 Base-Backbone interact. energy: -0.153 local terms energy: -173.965735 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -23.179 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -588.713973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713973 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.379 local terms energy: -173.655855 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -550.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521638 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.232 local terms energy: -173.818957 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -549.125471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125471 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.951 local terms energy: -172.804516 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -535.239887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.239887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239887 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -157.964 Base-Backbone interact. energy: -1.784 local terms energy: -166.836732 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -449.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961663 (E_RNA) where: Base-Base interactions energy: -307.996 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.157 local terms energy: -141.808979 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -457.579147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.579147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.579147 (E_RNA) where: Base-Base interactions energy: -310.445 where: short stacking energy: -141.891 Base-Backbone interact. energy: 1.479 local terms energy: -148.613846 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -362.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.381713 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -111.001 Base-Backbone interact. energy: -1.199 local terms energy: -108.224850 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -13.548 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -278.382177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.382177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.382177 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -74.219 Base-Backbone interact. energy: 1.428 local terms energy: -101.071133 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -619.299433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299433 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -188.338 Base-Backbone interact. energy: -0.922 local terms energy: -176.058655 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -52.238 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -593.108895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108895 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.398 local terms energy: -165.009994 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.863 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -589.079706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079706 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.392 local terms energy: -178.266972 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -553.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350014 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.111 local terms energy: -146.309125 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -542.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503902 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.208 local terms energy: -151.914590 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.720 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -538.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947796 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.622 local terms energy: -159.664861 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.332 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -438.207920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.207920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.207920 (E_RNA) where: Base-Base interactions energy: -289.683 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.193 local terms energy: -148.332440 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.747 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -394.786385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.786385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.786385 (E_RNA) where: Base-Base interactions energy: -256.345 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.812 local terms energy: -137.629523 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -455.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142787 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.184 local terms energy: -129.647137 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -36.571 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -284.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.311659 (E_RNA) where: Base-Base interactions energy: -171.132 where: short stacking energy: -96.104 Base-Backbone interact. energy: -0.235 local terms energy: -112.944432 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -631.823624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.823624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.823624 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -183.159 Base-Backbone interact. energy: -0.596 local terms energy: -190.156566 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -55.085 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -588.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098852 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -174.165 Base-Backbone interact. energy: -2.226 local terms energy: -173.709824 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.539777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539777 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.941 local terms energy: -162.245448 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -43.549 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: 430 Temperature: 1.050000 Total energy: -585.640892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640892 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.223 local terms energy: -176.924705 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -551.568675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568675 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -168.926 Base-Backbone interact. energy: 0.423 local terms energy: -157.355705 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -43.148 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -521.464530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.464530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464530 (E_RNA) where: Base-Base interactions energy: -379.593 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.297 local terms energy: -141.574660 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -372.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260867 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.535 local terms energy: -111.639981 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.356 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -435.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.279984 (E_RNA) where: Base-Base interactions energy: -317.108 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.105 local terms energy: -118.066628 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -38.383 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -424.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.053311 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.679 local terms energy: -132.725113 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -31.747 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -282.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993282 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.780 local terms energy: -104.856059 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -10.872 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -617.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.864337 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -179.017 Base-Backbone interact. energy: -0.353 local terms energy: -180.709472 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -56.392 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -595.390877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390877 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.608 local terms energy: -170.935451 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -570.448202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448202 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.824 local terms energy: -151.285381 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -591.824403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824403 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -177.792 Base-Backbone interact. energy: -0.309 local terms energy: -165.682967 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -24.050 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -565.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591621 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.410 local terms energy: -169.961534 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -47.839 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -537.524908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.524908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524908 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.924 local terms energy: -157.582665 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -400.947766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.947766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.947766 (E_RNA) where: Base-Base interactions energy: -252.949 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.315 local terms energy: -147.684249 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.939 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: 431 Temperature: 1.250000 Total energy: -438.977242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.977242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.977242 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -126.007 Base-Backbone interact. energy: 1.509 local terms energy: -154.411673 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -393.407335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407335 (E_RNA) where: Base-Base interactions energy: -257.238 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.327 local terms energy: -135.842242 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -24.616 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -288.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.162358 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.689 local terms energy: -106.439050 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -616.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.775279 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -181.827 Base-Backbone interact. energy: 0.590 local terms energy: -173.712699 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -54.208 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -593.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.796994 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.871 local terms energy: -167.864535 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -592.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524972 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.884 local terms energy: -165.582478 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -551.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715206 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.788 local terms energy: -166.545440 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -39.638 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246381 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -179.995 Base-Backbone interact. energy: -0.164 local terms energy: -161.031459 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.809 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -509.695379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.695379 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.222 local terms energy: -132.166495 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -457.368345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.368345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.368345 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.289 local terms energy: -140.707030 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -13.942 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -377.070167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.070167 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -115.632 Base-Backbone interact. energy: 0.067 local terms energy: -112.996368 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -398.188765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.188765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188765 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.536 local terms energy: -124.912204 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -274.090645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.090645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090645 (E_RNA) where: Base-Base interactions energy: -167.885 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.617 local terms energy: -105.589469 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -612.941351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.941351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941351 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -187.159 Base-Backbone interact. energy: -0.254 local terms energy: -179.415526 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.701 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: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.429553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429553 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -179.507 Base-Backbone interact. energy: 0.155 local terms energy: -178.436719 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -577.160428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160428 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.220 local terms energy: -180.589518 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.204682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.204682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204682 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.075 local terms energy: -179.078978 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -45.449 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: 433 Temperature: 1.100000 Total energy: -540.256146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256146 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -154.323 Base-Backbone interact. energy: 1.117 local terms energy: -161.468694 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -523.651916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.651916 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.865 local terms energy: -141.433775 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -451.774301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.774301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.774301 (E_RNA) where: Base-Base interactions energy: -308.996 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.212 local terms energy: -142.565817 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -405.953668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.953668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.953668 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.182 local terms energy: -126.316924 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -359.905393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.905393 (E_RNA) where: Base-Base interactions energy: -229.076 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.578 local terms energy: -130.251185 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -20.749 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -276.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.749153 (E_RNA) where: Base-Base interactions energy: -177.778 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.322 local terms energy: -98.648307 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -14.988 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -621.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.672880 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -186.966 Base-Backbone interact. energy: -0.108 local terms energy: -183.713521 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -54.445 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -593.821733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821733 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -193.063 Base-Backbone interact. energy: -0.521 local terms energy: -167.041082 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -576.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253182 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.605 local terms energy: -173.411398 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -567.599955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599955 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.127 local terms energy: -168.555103 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -45.966 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -545.602956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.602956 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.136 local terms energy: -152.983747 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -537.871377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.871377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871377 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.458 local terms energy: -153.981308 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -447.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530923 (E_RNA) where: Base-Base interactions energy: -310.391 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.229 local terms energy: -136.911708 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -39.921 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -421.072054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.072054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072054 (E_RNA) where: Base-Base interactions energy: -291.768 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.209 local terms energy: -129.095381 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -389.178128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.178128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.178128 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.778 local terms energy: -123.215185 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -21.870 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -313.652996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.652996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.652996 (E_RNA) where: Base-Base interactions energy: -189.169 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.244 local terms energy: -124.239890 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -18.329 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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -622.324528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.324528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.324528 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -182.596 Base-Backbone interact. energy: -0.166 local terms energy: -187.571239 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -585.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420677 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.696 local terms energy: -168.116864 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.734859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.734859 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -174.601 Base-Backbone interact. energy: 0.144 local terms energy: -176.745878 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -52.341 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -554.047870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047870 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.040 local terms energy: -162.419722 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -47.068 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -544.651477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.651477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651477 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.050 local terms energy: -159.190184 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -540.082518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.082518 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.027 local terms energy: -144.046515 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.447 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -480.675029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.675029 (E_RNA) where: Base-Base interactions energy: -330.908 where: short stacking energy: -153.230 Base-Backbone interact. energy: 2.565 local terms energy: -152.331542 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -420.952862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.952862 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -129.518 Base-Backbone interact. energy: 1.324 local terms energy: -126.185492 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -394.168462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168462 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.070 local terms energy: -127.224958 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -291.390874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.390874 (E_RNA) where: Base-Base interactions energy: -180.943 where: short stacking energy: -77.409 Base-Backbone interact. energy: 0.892 local terms energy: -111.340002 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -619.964087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.964087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.964087 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -183.979 Base-Backbone interact. energy: -0.255 local terms energy: -180.515470 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -54.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.614682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614682 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -170.938 Base-Backbone interact. energy: 0.357 local terms energy: -179.382513 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830376 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.020 local terms energy: -167.699013 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -546.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630117 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.166 local terms energy: -162.049600 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -539.336792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.336792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.336792 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -161.486 Base-Backbone interact. energy: -1.002 local terms energy: -141.413276 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -540.672157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672157 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -164.285 Base-Backbone interact. energy: -1.638 local terms energy: -153.803310 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -485.682551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.682551 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -149.293 Base-Backbone interact. energy: -1.008 local terms energy: -134.506269 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -421.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.986411 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.177 local terms energy: -124.561761 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -375.253614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.253614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253614 (E_RNA) where: Base-Base interactions energy: -253.114 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.173 local terms energy: -121.966829 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -300.662917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.662917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.662917 (E_RNA) where: Base-Base interactions energy: -183.977 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.364 local terms energy: -116.321981 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -10.639 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -620.607339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607339 (E_RNA) where: Base-Base interactions energy: -439.011 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.001 local terms energy: -181.595523 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -575.929458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929458 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -164.469 Base-Backbone interact. energy: -1.699 local terms energy: -175.437136 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -576.216654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216654 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.332 local terms energy: -163.755453 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -43.626 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -545.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180718 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -161.381 Base-Backbone interact. energy: 1.824 local terms energy: -159.891052 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -550.808673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808673 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -151.193 Base-Backbone interact. energy: 0.788 local terms energy: -156.519886 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -42.547 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -544.605941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605941 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -152.910 Base-Backbone interact. energy: -1.112 local terms energy: -162.230431 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -46.899 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: 437 Temperature: 1.200000 Total energy: -513.179903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179903 (E_RNA) where: Base-Base interactions energy: -358.210 where: short stacking energy: -159.914 Base-Backbone interact. energy: 3.166 local terms energy: -158.135306 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -39.694 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -397.593598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593598 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -120.753 Base-Backbone interact. energy: -1.431 local terms energy: -130.362112 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -371.161513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.161513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.161513 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.122 local terms energy: -132.150554 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -296.269836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.269836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.269836 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.064 local terms energy: -115.677901 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -621.533428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.533428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.533428 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.353 local terms energy: -185.163585 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -587.461697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461697 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -178.824 Base-Backbone interact. energy: -0.525 local terms energy: -175.313885 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -20.377 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: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -585.938194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938194 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -168.970 Base-Backbone interact. energy: 1.029 local terms energy: -181.599895 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -551.357400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357400 (E_RNA) where: Base-Base interactions energy: -382.725 where: short stacking energy: -163.849 Base-Backbone interact. energy: 0.215 local terms energy: -168.846703 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -553.978806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978806 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.801 local terms energy: -169.485076 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -537.453880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453880 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.011 local terms energy: -156.924458 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -508.877882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877882 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.720 local terms energy: -134.233755 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -39.368 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -410.021102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.021102 (E_RNA) where: Base-Base interactions energy: -266.502 where: short stacking energy: -117.365 Base-Backbone interact. energy: -1.871 local terms energy: -141.647532 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -360.113937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.113937 (E_RNA) where: Base-Base interactions energy: -238.701 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.243 local terms energy: -121.169856 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.900 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -294.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.244755 (E_RNA) where: Base-Base interactions energy: -170.423 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.791 local terms energy: -123.030700 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -10.924 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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -617.560457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560457 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -186.845 Base-Backbone interact. energy: -0.494 local terms energy: -182.355514 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -54.639 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -593.567486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567486 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.808 local terms energy: -171.948612 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -52.054 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -564.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591815 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.633 local terms energy: -157.668348 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -565.670572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670572 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -168.330 Base-Backbone interact. energy: 0.500 local terms energy: -168.986506 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -45.769 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -533.531977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531977 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.273 local terms energy: -166.201289 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -41.226 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: 439 Temperature: 1.150000 Total energy: -535.199648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199648 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.006 local terms energy: -156.589720 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -522.287211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287211 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -142.130 Base-Backbone interact. energy: -1.253 local terms energy: -159.402183 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -384.963657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963657 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.686 local terms energy: -131.689665 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -349.258779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.258779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.258779 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -97.808 Base-Backbone interact. energy: 0.786 local terms energy: -114.684687 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -310.643590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.643590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.643590 (E_RNA) where: Base-Base interactions energy: -183.796 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.729 local terms energy: -126.118518 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306028 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.477 local terms energy: -174.275657 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -610.906638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.906638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906638 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.004 local terms energy: -181.745227 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -55.607 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -573.303258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303258 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.188 local terms energy: -157.924638 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -547.991505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991505 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -171.446 Base-Backbone interact. energy: 0.103 local terms energy: -162.459010 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -43.336 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -540.349185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.349185 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.499 local terms energy: -166.708052 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -515.826983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.826983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826983 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.850 local terms energy: -147.476343 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -524.719708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719708 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.321 local terms energy: -141.157564 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -40.528 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -410.209546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.209546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.209546 (E_RNA) where: Base-Base interactions energy: -276.816 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.552 local terms energy: -132.841200 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -320.621478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.621478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.621478 (E_RNA) where: Base-Base interactions energy: -217.218 where: short stacking energy: -98.145 Base-Backbone interact. energy: 3.623 local terms energy: -107.026553 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -322.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.746579 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.025 local terms energy: -108.396713 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -592.567365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567365 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.442 local terms energy: -173.061256 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -608.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696175 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -188.294 Base-Backbone interact. energy: -0.717 local terms energy: -181.535313 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -573.271782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271782 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -166.629 Base-Backbone interact. energy: -1.667 local terms energy: -167.963377 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.728 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -553.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.902627 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.243 local terms energy: -168.611212 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -43.887 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -542.304760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304760 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.280 local terms energy: -165.318914 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -46.366 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -511.207744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.207744 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.707 local terms energy: -140.162768 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -498.986101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986101 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.308 local terms energy: -152.894633 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -407.828260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.828260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.828260 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -111.282 Base-Backbone interact. energy: 2.447 local terms energy: -136.040305 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -24.665 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -332.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.034485 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -94.234 Base-Backbone interact. energy: -1.317 local terms energy: -119.306169 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -314.606457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.606457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606457 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -94.198 Base-Backbone interact. energy: 1.173 local terms energy: -98.199489 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227111 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -179.634 Base-Backbone interact. energy: -0.915 local terms energy: -178.100971 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -52.121 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -574.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212229 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.318 local terms energy: -178.363167 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -44.617 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -560.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067619 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -157.171 Base-Backbone interact. energy: 0.349 local terms energy: -164.152714 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -559.374929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374929 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.371 local terms energy: -161.508967 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -525.777965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.777965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.777965 (E_RNA) where: Base-Base interactions energy: -365.556 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.156 local terms energy: -160.065433 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -538.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637600 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.183 local terms energy: -164.504893 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -43.712 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -484.475169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475169 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.158 local terms energy: -151.417490 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -37.587 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -396.283851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.283851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.283851 (E_RNA) where: Base-Base interactions energy: -272.038 where: short stacking energy: -124.535 Base-Backbone interact. energy: -1.589 local terms energy: -122.657821 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -23.361 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -351.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.324890 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.888 local terms energy: -124.973926 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -310.857887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857887 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -86.726 Base-Backbone interact. energy: -2.209 local terms energy: -105.478852 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.173 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -614.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651169 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.190 local terms energy: -180.965184 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.202377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202377 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -174.090 Base-Backbone interact. energy: 0.026 local terms energy: -157.131037 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.893 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -574.626620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626620 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.389 local terms energy: -161.384308 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -555.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868556 (E_RNA) where: Base-Base interactions energy: -390.753 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.959 local terms energy: -164.156438 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -42.363 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -528.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378472 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.436 local terms energy: -153.207273 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -552.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895779 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.229 local terms energy: -157.942612 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -494.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.125045 (E_RNA) where: Base-Base interactions energy: -336.310 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.333 local terms energy: -157.481496 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -394.740475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740475 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.584 local terms energy: -119.260619 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -20.982 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: 443 Temperature: 1.300000 Total energy: -357.411279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.411279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.411279 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -102.608 Base-Backbone interact. energy: 0.814 local terms energy: -133.844671 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -289.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.601756 (E_RNA) where: Base-Base interactions energy: -178.018 where: short stacking energy: -92.354 Base-Backbone interact. energy: 1.814 local terms energy: -113.397670 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -608.441197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.441197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441197 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.176 local terms energy: -183.170315 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -613.840669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840669 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.196 local terms energy: -176.202583 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -572.114631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114631 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -171.646 Base-Backbone interact. energy: 0.713 local terms energy: -171.243687 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.509 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -566.934212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934212 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -159.624 Base-Backbone interact. energy: -3.040 local terms energy: -161.216006 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -558.782128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782128 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.261 local terms energy: -164.435642 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -522.420021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.420021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.420021 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.496 local terms energy: -137.143250 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -517.080763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.080763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.080763 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.372 local terms energy: -151.531957 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -36.525 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -407.495919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.495919 (E_RNA) where: Base-Base interactions energy: -278.207 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.548 local terms energy: -128.740731 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -315.226349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.226349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.226349 (E_RNA) where: Base-Base interactions energy: -202.919 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.289 local terms energy: -112.018477 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -355.095495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.095495 (E_RNA) where: Base-Base interactions energy: -236.337 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.579 local terms energy: -118.179239 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -600.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993337 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.393 local terms energy: -179.917717 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -613.085567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.085567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085567 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -184.486 Base-Backbone interact. energy: -0.654 local terms energy: -175.795506 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -579.385249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385249 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -177.386 Base-Backbone interact. energy: 0.653 local terms energy: -163.588884 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -553.880340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880340 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.649 local terms energy: -145.808379 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -546.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625652 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.187 local terms energy: -157.745304 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -44.070 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.638583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.638583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.638583 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.654 local terms energy: -163.470171 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -507.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369779 (E_RNA) where: Base-Base interactions energy: -353.501 where: short stacking energy: -144.246 Base-Backbone interact. energy: 2.169 local terms energy: -156.037911 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -441.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.704175 (E_RNA) where: Base-Base interactions energy: -305.870 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.604 local terms energy: -135.229897 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -307.376174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376174 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -87.287 Base-Backbone interact. energy: 0.726 local terms energy: -118.392573 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -360.460910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.460910 (E_RNA) where: Base-Base interactions energy: -231.808 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.663 local terms energy: -127.990572 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -18.050 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -614.376471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376471 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -193.371 Base-Backbone interact. energy: -0.015 local terms energy: -183.327623 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -55.444 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.823382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.823382 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.576 local terms energy: -174.894329 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.864 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: 446 Temperature: 1.000000 Total energy: -569.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766762 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -180.250 Base-Backbone interact. energy: -0.043 local terms energy: -171.104124 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.022 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -551.659790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659790 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.443 local terms energy: -159.648440 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -34.776 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -531.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084427 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.139 local terms energy: -164.920275 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -552.952031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952031 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -170.138 Base-Backbone interact. energy: 0.566 local terms energy: -158.347005 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -534.182471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182471 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.106 local terms energy: -162.184665 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -462.331906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.331906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.331906 (E_RNA) where: Base-Base interactions energy: -316.503 where: short stacking energy: -142.284 Base-Backbone interact. energy: 0.065 local terms energy: -145.893825 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -359.574146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574146 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.564 local terms energy: -123.450686 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -11.703 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -311.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588207 (E_RNA) where: Base-Base interactions energy: -201.185 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.401 local terms energy: -110.002777 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -17.312 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -617.681551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.681551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.681551 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -180.997 Base-Backbone interact. energy: -2.236 local terms energy: -192.055828 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.070275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070275 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -171.347 Base-Backbone interact. energy: 0.903 local terms energy: -172.217909 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -52.104 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: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -572.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976649 (E_RNA) where: Base-Base interactions energy: -397.773 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.030 local terms energy: -175.173930 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -26.521 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -575.041133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041133 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.438 local terms energy: -177.317861 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -546.985321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985321 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -171.806 Base-Backbone interact. energy: -1.062 local terms energy: -174.772110 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -533.208428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208428 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.096 local terms energy: -143.515262 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -44.512 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: 447 Temperature: 1.200000 Total energy: -514.701251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701251 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.355 local terms energy: -149.854565 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -37.991 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -471.497357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.497357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.497357 (E_RNA) where: Base-Base interactions energy: -324.266 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.404 local terms energy: -146.827636 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -361.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.716560 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.170 local terms energy: -118.676378 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -16.883 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -299.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.775255 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.229 local terms energy: -117.054245 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -620.359460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.359460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.359460 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -176.335 Base-Backbone interact. energy: -1.782 local terms energy: -190.971091 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -596.700647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.700647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700647 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.683 local terms energy: -174.679882 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.277 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -586.440568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440568 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -179.985 Base-Backbone interact. energy: 1.760 local terms energy: -178.381175 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -21.659 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -561.163139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163139 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -171.612 Base-Backbone interact. energy: -1.451 local terms energy: -165.799251 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -530.983471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983471 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.458 local terms energy: -155.395293 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.739 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -538.094550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.094550 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -151.760 Base-Backbone interact. energy: 0.282 local terms energy: -172.099018 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -458.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.388195 (E_RNA) where: Base-Base interactions energy: -319.228 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.194 local terms energy: -138.965773 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -32.050 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -537.458091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458091 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.080 local terms energy: -146.491264 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.868 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -365.211700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211700 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.684 local terms energy: -111.795485 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -297.151316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.151316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.151316 (E_RNA) where: Base-Base interactions energy: -189.639 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.568 local terms energy: -106.943779 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -608.958000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958000 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -184.593 Base-Backbone interact. energy: -0.337 local terms energy: -184.144092 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -52.056 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -602.969689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969689 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.191 local terms energy: -176.010175 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -581.808640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808640 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.994 local terms energy: -170.026195 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -559.100409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100409 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.133 local terms energy: -167.916137 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.551 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -530.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008243 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.047 local terms energy: -159.278031 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -43.260 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -471.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.502428 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.726 local terms energy: -142.473987 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -40.262 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -530.976677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976677 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.650 local terms energy: -155.973833 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -43.650 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -533.578828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.578828 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.462 local terms energy: -148.568486 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -352.109348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109348 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.433 local terms energy: -123.360696 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -15.899 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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -273.571312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571312 (E_RNA) where: Base-Base interactions energy: -169.901 where: short stacking energy: -91.645 Base-Backbone interact. energy: 0.331 local terms energy: -104.001230 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -618.877468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.877468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.877468 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -180.273 Base-Backbone interact. energy: 0.200 local terms energy: -181.570567 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -53.573 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: 450 Temperature: 0.950000 Total energy: -596.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248005 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -183.486 Base-Backbone interact. energy: 0.003 local terms energy: -170.824961 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -44.108 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: 450 Temperature: 1.000000 Total energy: -575.297044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297044 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.127 local terms energy: -178.055404 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.503119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503119 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -165.079 Base-Backbone interact. energy: -1.150 local terms energy: -175.212008 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -523.038702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038702 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.635 local terms energy: -154.246431 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -44.010 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -500.829877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829877 (E_RNA) where: Base-Base interactions energy: -343.695 where: short stacking energy: -155.772 Base-Backbone interact. energy: 0.932 local terms energy: -158.066687 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -524.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544969 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -150.451 Base-Backbone interact. energy: 0.876 local terms energy: -126.410657 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -10.108 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -524.777432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777432 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -160.425 Base-Backbone interact. energy: -1.189 local terms energy: -146.082708 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -364.238421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238421 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.203 local terms energy: -116.967690 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -363.268287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.268287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.268287 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.539 local terms energy: -105.423237 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -630.792840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.792840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.792840 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -185.934 Base-Backbone interact. energy: -0.047 local terms energy: -188.139197 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -53.873 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: 451 Temperature: 0.950000 Total energy: -588.488907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.488907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488907 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -184.571 Base-Backbone interact. energy: -0.470 local terms energy: -171.709955 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -574.195292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195292 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -177.440 Base-Backbone interact. energy: -1.180 local terms energy: -168.014360 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -567.408600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408600 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.324 local terms energy: -166.070416 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -532.947070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947070 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.076 local terms energy: -147.836311 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -464.077492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077492 (E_RNA) where: Base-Base interactions energy: -311.895 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.133 local terms energy: -152.049506 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -489.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972505 (E_RNA) where: Base-Base interactions energy: -333.441 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.296 local terms energy: -156.235194 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.312 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -527.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878067 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -154.347 Base-Backbone interact. energy: 0.041 local terms energy: -142.484408 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -374.674609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.674609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.674609 (E_RNA) where: Base-Base interactions energy: -243.264 where: short stacking energy: -116.543 Base-Backbone interact. energy: -1.189 local terms energy: -130.222276 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -22.691 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -385.159105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.159105 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.218 local terms energy: -119.305087 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.950 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -622.711673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.711673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.711673 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -179.522 Base-Backbone interact. energy: -0.293 local terms energy: -183.487049 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -52.918 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -587.337407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337407 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.534 local terms energy: -169.814812 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -585.867741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867741 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -168.529 Base-Backbone interact. energy: -1.109 local terms energy: -182.302631 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -573.982100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982100 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.049 local terms energy: -181.493961 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -515.837127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837127 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.416 local terms energy: -147.952706 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.342 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -455.854888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.854888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854888 (E_RNA) where: Base-Base interactions energy: -303.119 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.126 local terms energy: -152.609702 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.547 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -524.210685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210685 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.854 local terms energy: -145.006559 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -471.461539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461539 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -143.880 Base-Backbone interact. energy: -1.420 local terms energy: -134.633888 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -45.754 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -418.249831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.249831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.249831 (E_RNA) where: Base-Base interactions energy: -283.835 where: short stacking energy: -133.437 Base-Backbone interact. energy: -2.168 local terms energy: -132.246869 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -350.613238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.613238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613238 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.726 local terms energy: -118.824317 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -19.337 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: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -614.894337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894337 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -185.181 Base-Backbone interact. energy: -0.689 local terms energy: -186.693828 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -590.109986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109986 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.448 local terms energy: -160.278222 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -573.092318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092318 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.025 local terms energy: -163.329391 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -21.972 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -555.830073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830073 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.624 local terms energy: -163.535913 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -48.580 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -518.982209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.982209 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.321 local terms energy: -149.433794 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.139 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: 453 Temperature: 1.150000 Total energy: -562.456876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456876 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -158.674 Base-Backbone interact. energy: 0.365 local terms energy: -160.779890 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -45.307 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -442.165638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.165638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.165638 (E_RNA) where: Base-Base interactions energy: -301.266 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.218 local terms energy: -140.682040 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -476.956112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956112 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.120 local terms energy: -144.187720 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -413.541551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.541551 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.753 local terms energy: -128.379891 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -404.325049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.325049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325049 (E_RNA) where: Base-Base interactions energy: -280.936 where: short stacking energy: -124.423 Base-Backbone interact. energy: -1.295 local terms energy: -122.094525 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -37.327 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -596.351082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351082 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.780 local terms energy: -178.012637 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.686 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -613.354763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354763 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -206.456 Base-Backbone interact. energy: -0.730 local terms energy: -180.437583 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -575.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155766 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.035 local terms energy: -177.001174 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -567.525708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525708 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -167.857 Base-Backbone interact. energy: 2.175 local terms energy: -168.654226 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -48.537 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.453619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453619 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.362 local terms energy: -158.466254 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -46.990 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -541.235398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235398 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.090 local terms energy: -162.040861 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.689 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -475.103870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.103870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.103870 (E_RNA) where: Base-Base interactions energy: -322.155 where: short stacking energy: -148.538 Base-Backbone interact. energy: -1.698 local terms energy: -151.251084 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -432.456980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.456980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.456980 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.177 local terms energy: -135.033420 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -27.962 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -409.548049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.548049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.548049 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -127.680 Base-Backbone interact. energy: -3.569 local terms energy: -120.192568 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -26.363 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -405.010597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.010597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010597 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -116.267 Base-Backbone interact. energy: -1.616 local terms energy: -128.243739 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -21.416 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -602.622101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622101 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -184.275 Base-Backbone interact. energy: -0.255 local terms energy: -168.079771 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -17.999 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -604.791847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791847 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -189.161 Base-Backbone interact. energy: -0.302 local terms energy: -177.518050 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.970 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -570.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960547 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -180.927 Base-Backbone interact. energy: -2.236 local terms energy: -177.621563 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -51.781 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -574.228317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228317 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.845 local terms energy: -167.264314 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -561.314809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314809 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.394 local terms energy: -160.502753 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -541.876714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876714 (E_RNA) where: Base-Base interactions energy: -378.002 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.165 local terms energy: -163.709700 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -508.811389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.811389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.811389 (E_RNA) where: Base-Base interactions energy: -351.277 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.912 local terms energy: -156.622053 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.085 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -434.490795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.490795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490795 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -123.448 Base-Backbone interact. energy: 0.104 local terms energy: -135.267387 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -28.411 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -349.386671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.386671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386671 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -101.519 Base-Backbone interact. energy: 0.076 local terms energy: -115.370150 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.464 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: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -384.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.241730 (E_RNA) where: Base-Base interactions energy: -244.635 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.588 local terms energy: -139.019043 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.232035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232035 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -178.565 Base-Backbone interact. energy: -0.568 local terms energy: -187.400921 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -600.942291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942291 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -178.690 Base-Backbone interact. energy: 0.933 local terms energy: -175.419025 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -583.356214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356214 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.434 local terms energy: -171.412909 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -45.758 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: 456 Temperature: 1.050000 Total energy: -559.961265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961265 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.206 local terms energy: -177.893454 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.383024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383024 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -167.115 Base-Backbone interact. energy: -1.377 local terms energy: -168.891506 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -46.366 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -540.031988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.031988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.031988 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -171.009 Base-Backbone interact. energy: 0.647 local terms energy: -165.671196 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.505 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -551.049068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.049068 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.099 local terms energy: -161.934428 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -453.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.214605 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.235 local terms energy: -134.034244 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -404.199695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.199695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.199695 (E_RNA) where: Base-Base interactions energy: -275.816 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.773 local terms energy: -127.610697 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -387.186515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186515 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.129 local terms energy: -130.800199 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.289165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.289165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.289165 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -178.759 Base-Backbone interact. energy: -0.344 local terms energy: -178.850487 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.638 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.482386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482386 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.010 local terms energy: -168.624846 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.326143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326143 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -164.754 Base-Backbone interact. energy: 0.331 local terms energy: -170.277016 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.857558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857558 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -175.667 Base-Backbone interact. energy: 0.011 local terms energy: -179.535365 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -546.000562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000562 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -164.376 Base-Backbone interact. energy: 2.613 local terms energy: -168.497210 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -561.282726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282726 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.246 local terms energy: -155.552536 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -43.292 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -542.112927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112927 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.011 local terms energy: -157.326525 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -443.085735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.085735 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.303 local terms energy: -127.988994 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -436.468921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.468921 (E_RNA) where: Base-Base interactions energy: -301.675 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.461 local terms energy: -134.333053 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.703 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -383.058377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058377 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.287 local terms energy: -131.469197 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.347406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.347406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347406 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -178.143 Base-Backbone interact. energy: -0.586 local terms energy: -181.736319 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -584.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714896 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.664 local terms energy: -164.853987 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -46.268 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -581.605562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605562 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -169.619 Base-Backbone interact. energy: 0.090 local terms energy: -168.880394 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.402 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -563.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205373 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.314 local terms energy: -163.559846 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.654334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654334 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.643 local terms energy: -164.804620 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -531.776351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776351 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.327 local terms energy: -155.198645 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -535.550794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550794 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.050 local terms energy: -160.752700 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -452.822904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.822904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.822904 (E_RNA) where: Base-Base interactions energy: -316.572 where: short stacking energy: -130.456 Base-Backbone interact. energy: 0.656 local terms energy: -136.906513 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -34.215 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -447.556141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556141 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -125.543 Base-Backbone interact. energy: -1.101 local terms energy: -128.001668 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -377.150854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.150854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.150854 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -124.502 Base-Backbone interact. energy: 1.083 local terms energy: -110.119980 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.592834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.592834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.592834 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -182.920 Base-Backbone interact. energy: -0.839 local terms energy: -178.333086 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -29.161 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -581.516144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516144 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.075 local terms energy: -177.148639 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -585.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864156 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -171.682 Base-Backbone interact. energy: 0.728 local terms energy: -166.836065 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -603.503245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503245 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.559 local terms energy: -175.794151 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -553.549271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549271 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.878 local terms energy: -166.141274 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -46.141 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: 459 Temperature: 1.150000 Total energy: -513.792059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.792059 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.162 local terms energy: -149.943614 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -38.977 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -519.605760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605760 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.508 local terms energy: -159.291197 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -455.333264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.333264 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -122.951 Base-Backbone interact. energy: -1.312 local terms energy: -136.368589 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.844 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -450.844224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.844224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.844224 (E_RNA) where: Base-Base interactions energy: -318.565 where: short stacking energy: -131.301 Base-Backbone interact. energy: 0.306 local terms energy: -132.585091 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -359.342178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342178 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -99.453 Base-Backbone interact. energy: -1.602 local terms energy: -115.721502 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -623.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.159422 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.104 local terms energy: -186.686579 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -56.466 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -590.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051942 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.093 local terms energy: -171.927773 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.165 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: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.378301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378301 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.737 local terms energy: -166.487834 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.813 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.950364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950364 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -179.157 Base-Backbone interact. energy: 1.961 local terms energy: -173.080632 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -54.734 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -576.176982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176982 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.065 local terms energy: -174.222912 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -525.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396717 (E_RNA) where: Base-Base interactions energy: -371.335 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.343 local terms energy: -153.719248 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -518.316099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316099 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.591 local terms energy: -156.114566 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.435 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -409.282552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.282552 (E_RNA) where: Base-Base interactions energy: -296.021 where: short stacking energy: -112.932 Base-Backbone interact. energy: 0.807 local terms energy: -114.069288 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -443.475448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.475448 (E_RNA) where: Base-Base interactions energy: -317.810 where: short stacking energy: -133.565 Base-Backbone interact. energy: 0.925 local terms energy: -126.590890 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -366.835598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835598 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.213 local terms energy: -130.290492 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -624.273692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.273692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.273692 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -181.936 Base-Backbone interact. energy: -0.572 local terms energy: -184.869533 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -53.948 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.506310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506310 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.277 local terms energy: -171.433630 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -577.727717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727717 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.122 local terms energy: -182.752304 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -593.378477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378477 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.108 local terms energy: -179.237183 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -561.441121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441121 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.022 local terms energy: -165.258604 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -527.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559212 (E_RNA) where: Base-Base interactions energy: -368.925 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.819 local terms energy: -157.815210 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -41.235 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -512.436620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.436620 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -141.167 Base-Backbone interact. energy: -1.288 local terms energy: -144.234167 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -450.002637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.002637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002637 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -144.299 Base-Backbone interact. energy: 2.796 local terms energy: -133.482900 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -29.317 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -419.204260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.204260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.204260 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -119.721 Base-Backbone interact. energy: 0.348 local terms energy: -133.318719 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -387.124951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124951 (E_RNA) where: Base-Base interactions energy: -274.951 where: short stacking energy: -121.166 Base-Backbone interact. energy: -1.492 local terms energy: -110.681608 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -610.083831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083831 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.270 local terms energy: -172.562326 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -580.900024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900024 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.529 local terms energy: -175.703061 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -22.852 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -622.689272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.689272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.689272 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -185.214 Base-Backbone interact. energy: -1.312 local terms energy: -186.178198 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -55.290 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -570.953939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953939 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.627 local terms energy: -166.963827 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -570.111186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111186 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -176.147 Base-Backbone interact. energy: -1.548 local terms energy: -167.407045 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -542.045522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045522 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.403 local terms energy: -159.013335 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -43.196 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: 462 Temperature: 1.200000 Total energy: -550.266116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266116 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.511 local terms energy: -161.836459 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -459.127893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.127893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.127893 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.100 local terms energy: -147.758889 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -441.112857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.112857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112857 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -137.683 Base-Backbone interact. energy: 0.149 local terms energy: -141.281002 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -382.930920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.930920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.930920 (E_RNA) where: Base-Base interactions energy: -272.987 where: short stacking energy: -114.642 Base-Backbone interact. energy: -0.291 local terms energy: -109.653146 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -616.989996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.989996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989996 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.576 local terms energy: -175.527763 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -618.540199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.540199 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.630 local terms energy: -180.199592 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -54.965 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: 463 Temperature: 1.000000 Total energy: -578.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505407 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.443 local terms energy: -165.969989 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.604 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -575.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383546 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.013 local terms energy: -164.983911 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -44.073 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -573.924137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924137 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -177.921 Base-Backbone interact. energy: 0.332 local terms energy: -162.286244 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.668 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -537.686854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686854 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -166.330 Base-Backbone interact. energy: 0.822 local terms energy: -151.158400 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -45.220 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -526.079566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079566 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.779 local terms energy: -168.469354 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -475.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.294491 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.806 local terms energy: -152.584257 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -410.481572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.481572 (E_RNA) where: Base-Base interactions energy: -298.944 where: short stacking energy: -117.494 Base-Backbone interact. energy: 2.027 local terms energy: -113.564841 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -18.734 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -435.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.054291 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.717 local terms energy: -121.003076 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -633.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.784076 (E_RNA) where: Base-Base interactions energy: -464.978 where: short stacking energy: -200.044 Base-Backbone interact. energy: -0.071 local terms energy: -168.734542 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -599.209425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209425 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -182.052 Base-Backbone interact. energy: 1.330 local terms energy: -172.015556 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -562.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006099 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -165.650 Base-Backbone interact. energy: 0.005 local terms energy: -167.098862 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -563.865204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865204 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.937 local terms energy: -159.224537 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.568 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -560.966575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966575 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.329 local terms energy: -166.769092 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -557.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013871 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.172 local terms energy: -175.938971 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -485.878499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878499 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.313 local terms energy: -136.096392 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -512.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819210 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.272 local terms energy: -146.685568 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -438.611518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.611518 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -129.000 Base-Backbone interact. energy: 0.991 local terms energy: -141.233950 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -32.422 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -391.132270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.132270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.132270 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.432 local terms energy: -123.768418 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -638.173912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173912 (E_RNA) where: Base-Base interactions energy: -455.202 where: short stacking energy: -183.521 Base-Backbone interact. energy: 0.228 local terms energy: -183.199323 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -606.233012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233012 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.090 local terms energy: -180.353992 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -54.433 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -564.965759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965759 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.261 local terms energy: -154.428153 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -566.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632903 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.599 local terms energy: -169.630704 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -552.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757633 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.173 local terms energy: -164.523808 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -527.379813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379813 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.562 local terms energy: -153.327954 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -39.551 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -491.427484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427484 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.115 local terms energy: -148.004422 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -36.624 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -499.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971232 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.103 local terms energy: -147.583102 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -442.568819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.568819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.568819 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -132.614 Base-Backbone interact. energy: 3.358 local terms energy: -129.517549 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -35.711 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -379.056215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.056215 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.270 local terms energy: -127.160737 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -630.914897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.914897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.914897 (E_RNA) where: Base-Base interactions energy: -447.137 where: short stacking energy: -181.549 Base-Backbone interact. energy: -0.136 local terms energy: -183.642346 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -52.716 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -608.501780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501780 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.020 local terms energy: -174.150227 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -585.703324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703324 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.181 local terms energy: -170.289283 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -49.170 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -552.205611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.205611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205611 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.789 local terms energy: -163.452071 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -43.433 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -542.674792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674792 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.173 local terms energy: -165.964727 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -541.682495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.682495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682495 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -156.984 Base-Backbone interact. energy: -1.084 local terms energy: -158.805984 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -43.274 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -528.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116156 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -158.086 Base-Backbone interact. energy: 0.083 local terms energy: -158.774071 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -44.106 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -488.216831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216831 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -149.421 Base-Backbone interact. energy: 7.551 local terms energy: -160.354908 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -37.076 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: 466 Temperature: 1.300000 Total energy: -437.364476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.364476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.364476 (E_RNA) where: Base-Base interactions energy: -284.842 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.162 local terms energy: -152.361412 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -407.453395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.453395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.453395 (E_RNA) where: Base-Base interactions energy: -276.687 where: short stacking energy: -117.330 Base-Backbone interact. energy: -0.114 local terms energy: -130.652714 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -620.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.444073 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.307 local terms energy: -179.048874 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -592.503350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503350 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.325 local terms energy: -172.481615 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -45.718 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -607.721948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721948 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.401 local terms energy: -175.383736 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -53.886 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -572.451843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451843 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.315 local terms energy: -164.682228 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.919 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -550.759606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759606 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.398 local terms energy: -160.820522 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -529.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.349912 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.579 local terms energy: -162.907508 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -525.546358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546358 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.190 local terms energy: -145.362461 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -478.709010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.709010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.709010 (E_RNA) where: Base-Base interactions energy: -334.690 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.558 local terms energy: -143.461079 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -38.019 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -351.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.880125 (E_RNA) where: Base-Base interactions energy: -228.782 where: short stacking energy: -96.570 Base-Backbone interact. energy: 1.829 local terms energy: -124.926796 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -352.549611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.549611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.549611 (E_RNA) where: Base-Base interactions energy: -238.530 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.073 local terms energy: -113.946585 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -628.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.433207 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -187.723 Base-Backbone interact. energy: -0.122 local terms energy: -178.806403 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -23.290 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -592.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946092 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -170.131 Base-Backbone interact. energy: -1.301 local terms energy: -177.807837 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.800 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -577.109029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109029 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.007 local terms energy: -156.141760 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.436 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -606.953061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953061 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.576 local terms energy: -186.244413 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -564.692945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692945 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -175.569 Base-Backbone interact. energy: -1.631 local terms energy: -161.529569 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.065 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -543.842365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842365 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -174.959 Base-Backbone interact. energy: 0.359 local terms energy: -154.361840 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -531.565573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.565573 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.088 local terms energy: -147.811125 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -478.704239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.704239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704239 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -148.976 Base-Backbone interact. energy: -1.502 local terms energy: -144.506081 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.797 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: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -380.185299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185299 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -109.496 Base-Backbone interact. energy: 0.573 local terms energy: -114.368122 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -18.814 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -360.725491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.725491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.725491 (E_RNA) where: Base-Base interactions energy: -242.245 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.281 local terms energy: -118.199553 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -625.744486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.744486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.744486 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.192 local terms energy: -171.784130 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -581.265917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265917 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.328 local terms energy: -167.135620 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -584.523557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523557 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.559 local terms energy: -159.554753 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -595.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937173 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.241 local terms energy: -177.817804 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -545.641345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.641345 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.374 local terms energy: -172.628416 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -547.229941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229941 (E_RNA) where: Base-Base interactions energy: -370.789 where: short stacking energy: -142.699 Base-Backbone interact. energy: -1.302 local terms energy: -175.139313 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -538.374884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374884 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.497 local terms energy: -157.958795 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.472 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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -474.702590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.702590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.702590 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.174 local terms energy: -138.469964 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -403.170773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.170773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170773 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -114.195 Base-Backbone interact. energy: 0.680 local terms energy: -123.738592 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -360.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696011 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.786 local terms energy: -111.398606 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -622.777127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.777127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.777127 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -190.146 Base-Backbone interact. energy: -0.855 local terms energy: -167.222398 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -589.720362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720362 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.537 local terms energy: -173.070625 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -46.433 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -605.552264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552264 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.028 local terms energy: -181.648732 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -576.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793894 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -163.760 Base-Backbone interact. energy: 0.088 local terms energy: -161.223940 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -543.074130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074130 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.214 local terms energy: -160.922166 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -553.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945208 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.418 local terms energy: -156.080332 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -48.396 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -477.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.131265 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -153.185 Base-Backbone interact. energy: 0.607 local terms energy: -151.784586 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -497.882989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.882989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.882989 (E_RNA) where: Base-Base interactions energy: -351.114 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.135 local terms energy: -146.633654 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -39.046 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -359.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.646776 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.121 local terms energy: -114.897543 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -385.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.340549 (E_RNA) where: Base-Base interactions energy: -257.709 where: short stacking energy: -106.145 Base-Backbone interact. energy: -1.280 local terms energy: -126.350908 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.061 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -609.358653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358653 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -186.947 Base-Backbone interact. energy: -0.681 local terms energy: -177.660272 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -53.683 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.092010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092010 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -182.011 Base-Backbone interact. energy: -1.717 local terms energy: -172.939012 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -568.911961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911961 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -171.364 Base-Backbone interact. energy: 0.779 local terms energy: -148.819580 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -45.780 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -570.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677867 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.301 local terms energy: -166.666563 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -540.512667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.512667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512667 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.531 local terms energy: -157.100154 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -564.661456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661456 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.658 local terms energy: -174.524239 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -429.074881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.074881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.074881 (E_RNA) where: Base-Base interactions energy: -302.472 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.349 local terms energy: -126.254031 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.893 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -476.697928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.697928 (E_RNA) where: Base-Base interactions energy: -334.555 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.277 local terms energy: -141.866090 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -36.220 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -363.628835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.628835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.628835 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.964 local terms energy: -115.708122 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.412 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -360.571210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571210 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.515 local terms energy: -106.496566 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -19.059 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: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -627.685847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.685847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.685847 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.371 local terms energy: -189.055943 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -604.151184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151184 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -188.725 Base-Backbone interact. energy: -0.038 local terms energy: -176.975476 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -579.398249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398249 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.274 local terms energy: -153.083769 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -45.080 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -550.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424557 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -155.684 Base-Backbone interact. energy: 1.257 local terms energy: -162.315092 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -41.523 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -542.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865771 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.764 local terms energy: -158.239862 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -555.869930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869930 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.009 local terms energy: -169.642548 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -487.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893125 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.103 local terms energy: -142.217671 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.279 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -442.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.526577 (E_RNA) where: Base-Base interactions energy: -302.049 where: short stacking energy: -141.615 Base-Backbone interact. energy: 0.642 local terms energy: -141.119951 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -370.627865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627865 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -104.254 Base-Backbone interact. energy: -1.025 local terms energy: -120.796784 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -334.954306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954306 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.241 local terms energy: -108.756537 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -620.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.872649 (E_RNA) where: Base-Base interactions energy: -451.201 where: short stacking energy: -195.098 Base-Backbone interact. energy: -0.135 local terms energy: -169.535759 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -605.950878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.950878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950878 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.753 local terms energy: -173.876391 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.111 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -600.310314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310314 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -175.144 Base-Backbone interact. energy: -1.207 local terms energy: -175.741243 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -551.943953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943953 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.278 local terms energy: -151.630036 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -44.174 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -527.336426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.336426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336426 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.674 local terms energy: -154.431250 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -555.470180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470180 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -173.699 Base-Backbone interact. energy: -1.382 local terms energy: -152.444689 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.680 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -505.475886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475886 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.892 local terms energy: -145.751247 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -412.731311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.731311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.731311 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -137.695 Base-Backbone interact. energy: 1.017 local terms energy: -129.563224 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -402.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290323 (E_RNA) where: Base-Base interactions energy: -279.763 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.213 local terms energy: -122.314422 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -346.069535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.069535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.069535 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.097 local terms energy: -121.949002 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -17.337 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -613.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.885369 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -184.761 Base-Backbone interact. energy: -0.312 local terms energy: -179.461311 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -586.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024418 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.352 local terms energy: -166.133901 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.742967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742967 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -178.371 Base-Backbone interact. energy: 0.095 local terms energy: -186.412368 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -570.984471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984471 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.121 local terms energy: -158.603904 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -550.842823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842823 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.164 local terms energy: -165.681864 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -522.672985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.672985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.672985 (E_RNA) where: Base-Base interactions energy: -357.562 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.410 local terms energy: -164.701061 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -43.368 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -505.940752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.940752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940752 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.194 local terms energy: -154.067819 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -412.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.567849 (E_RNA) where: Base-Base interactions energy: -278.267 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.473 local terms energy: -133.827714 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -380.558423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.558423 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -108.376 Base-Backbone interact. energy: 0.886 local terms energy: -119.117800 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -367.823819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.823819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823819 (E_RNA) where: Base-Base interactions energy: -244.125 where: short stacking energy: -105.955 Base-Backbone interact. energy: 0.827 local terms energy: -124.526467 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -614.471739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.471739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471739 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.012 local terms energy: -177.276559 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -54.495 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -584.081364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081364 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -173.375 Base-Backbone interact. energy: -1.509 local terms energy: -177.881771 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -592.716299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716299 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -182.821 Base-Backbone interact. energy: 0.212 local terms energy: -174.664371 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -567.904080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904080 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.196 local terms energy: -159.266225 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -567.818524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.818524 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -167.239 Base-Backbone interact. energy: 0.295 local terms energy: -165.899805 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -533.820161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.820161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820161 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -161.622 Base-Backbone interact. energy: -1.004 local terms energy: -159.926350 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -43.977 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -519.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.567246 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.673 local terms energy: -164.724059 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -412.046948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.046948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.046948 (E_RNA) where: Base-Base interactions energy: -276.945 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.136 local terms energy: -134.966096 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -19.256 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -392.301682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301682 (E_RNA) where: Base-Base interactions energy: -269.113 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.111 local terms energy: -123.077733 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -341.822081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.822081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.822081 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -99.687 Base-Backbone interact. energy: 0.578 local terms energy: -100.156781 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -635.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.230931 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.401 local terms energy: -190.429524 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -586.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696287 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -171.888 Base-Backbone interact. energy: -1.440 local terms energy: -173.148836 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -603.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782888 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -182.385 Base-Backbone interact. energy: -0.479 local terms energy: -172.429484 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -549.850796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850796 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.353 local terms energy: -159.836779 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -539.601956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601956 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.856 local terms energy: -162.437995 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.219 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -523.116792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116792 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.849 local terms energy: -157.710108 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -480.598916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598916 (E_RNA) where: Base-Base interactions energy: -340.797 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.423 local terms energy: -139.379355 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -399.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.631588 (E_RNA) where: Base-Base interactions energy: -281.461 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.334 local terms energy: -117.837000 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -392.744548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744548 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.176 local terms energy: -122.275322 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -355.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075733 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.097 local terms energy: -127.154671 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -626.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.243147 (E_RNA) where: Base-Base interactions energy: -451.527 where: short stacking energy: -189.211 Base-Backbone interact. energy: 2.842 local terms energy: -177.557982 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -23.360 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -609.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287814 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -183.666 Base-Backbone interact. energy: -1.012 local terms energy: -170.476257 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -52.540 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -580.005592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005592 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -171.532 Base-Backbone interact. energy: 2.311 local terms energy: -161.147824 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -561.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922004 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -169.361 Base-Backbone interact. energy: -1.644 local terms energy: -155.300148 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -556.498648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498648 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.795 local terms energy: -163.980816 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -500.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.355159 (E_RNA) where: Base-Base interactions energy: -347.939 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.899 local terms energy: -151.517346 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.816 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -534.565250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.565250 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.118 local terms energy: -161.490087 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -402.919110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.919110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.919110 (E_RNA) where: Base-Base interactions energy: -281.064 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.441 local terms energy: -121.414446 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -413.194766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.194766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.194766 (E_RNA) where: Base-Base interactions energy: -288.046 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.728 local terms energy: -124.420690 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -348.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658930 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.685 local terms energy: -117.543903 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -629.962910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.962910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.962910 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -194.097 Base-Backbone interact. energy: 2.162 local terms energy: -180.824066 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -600.913360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913360 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -174.329 Base-Backbone interact. energy: 2.692 local terms energy: -182.236859 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -578.677430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677430 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -168.893882 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -561.808522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808522 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -176.500 Base-Backbone interact. energy: -1.126 local terms energy: -161.338549 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -542.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557068 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.356 local terms energy: -145.090177 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -506.950501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950501 (E_RNA) where: Base-Base interactions energy: -351.821 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.122 local terms energy: -155.007164 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -521.784231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784231 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.240 local terms energy: -155.322850 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -407.108519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.108519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108519 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -120.675 Base-Backbone interact. energy: -1.695 local terms energy: -138.644890 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -365.643485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643485 (E_RNA) where: Base-Base interactions energy: -226.329 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.520 local terms energy: -138.794775 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -18.719 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -373.471216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.471216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.471216 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -96.853 Base-Backbone interact. energy: 0.214 local terms energy: -126.555535 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -14.713 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -630.069729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.069729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.069729 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.400 local terms energy: -175.274391 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -55.074 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: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -622.363638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.363638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.363638 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -189.023 Base-Backbone interact. energy: -0.051 local terms energy: -175.273727 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -578.080153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.080153 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -169.853 Base-Backbone interact. energy: 0.838 local terms energy: -163.573368 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -581.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046538 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -177.821 Base-Backbone interact. energy: -1.228 local terms energy: -165.144833 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -539.257144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257144 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -155.328 Base-Backbone interact. energy: 3.126 local terms energy: -141.579395 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -523.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363500 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -164.943 Base-Backbone interact. energy: 1.003 local terms energy: -156.331776 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -42.559 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -512.109504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.109504 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.751 local terms energy: -137.936040 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -39.811 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -381.946531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.946531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.946531 (E_RNA) where: Base-Base interactions energy: -250.254 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.530 local terms energy: -131.162407 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -377.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906014 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.602 local terms energy: -126.090850 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -18.410 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -374.079606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.079606 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.593 local terms energy: -116.853176 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -635.020997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.020997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.020997 (E_RNA) where: Base-Base interactions energy: -452.307 where: short stacking energy: -192.607 Base-Backbone interact. energy: -0.497 local terms energy: -182.217406 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -59.426 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -608.259472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259472 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.003 local terms energy: -181.544000 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -577.029005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029005 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.718 local terms energy: -165.493491 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.690 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -575.771824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771824 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.238 local terms energy: -164.270124 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -45.286 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -549.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830032 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -162.498 Base-Backbone interact. energy: 1.560 local terms energy: -156.546775 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -542.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827970 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -162.195 Base-Backbone interact. energy: -1.506 local terms energy: -166.613832 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -46.409 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -494.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.799667 (E_RNA) where: Base-Base interactions energy: -347.964 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.306 local terms energy: -146.529415 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.013 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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -383.405543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.405543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405543 (E_RNA) where: Base-Base interactions energy: -252.650 where: short stacking energy: -122.576 Base-Backbone interact. energy: -1.302 local terms energy: -129.453336 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -30.250 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -376.328000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.328000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.328000 (E_RNA) where: Base-Base interactions energy: -254.156 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.789 local terms energy: -121.383179 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -25.323 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -384.253459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253459 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.362 local terms energy: -125.495829 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -627.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.374740 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.025 local terms energy: -190.691156 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -611.881380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.881380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881380 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -186.714 Base-Backbone interact. energy: -0.655 local terms energy: -178.658808 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -569.379891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379891 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -168.393 Base-Backbone interact. energy: 0.319 local terms energy: -175.359382 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.878419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878419 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.792 local terms energy: -166.361250 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -52.137 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -525.303815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303815 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.381 local terms energy: -142.132268 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -542.430210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430210 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.541 local terms energy: -167.816815 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -520.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168453 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.836 local terms energy: -161.361847 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -380.796654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.796654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.796654 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.959 local terms energy: -134.066824 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -376.981956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981956 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -108.591 Base-Backbone interact. energy: 0.187 local terms energy: -115.804636 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -367.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.791968 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.312 local terms energy: -109.256339 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830776 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.918 local terms energy: -176.507411 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -612.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999540 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -189.587 Base-Backbone interact. energy: -0.291 local terms energy: -164.688128 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -600.001567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001567 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -176.608 Base-Backbone interact. energy: -1.799 local terms energy: -172.872536 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.638 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -568.576665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576665 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.354 local terms energy: -159.932819 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -16.047 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -548.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.458898 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.931 local terms energy: -159.564166 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -45.264 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -527.290421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.290421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.290421 (E_RNA) where: Base-Base interactions energy: -371.960 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.171 local terms energy: -155.159465 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -43.240 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -499.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328729 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.116 local terms energy: -145.854501 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -377.357261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.357261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.357261 (E_RNA) where: Base-Base interactions energy: -239.649 where: short stacking energy: -113.134 Base-Backbone interact. energy: -1.235 local terms energy: -136.473453 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -25.560 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -368.711493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.711493 (E_RNA) where: Base-Base interactions energy: -242.062 where: short stacking energy: -113.728 Base-Backbone interact. energy: -1.188 local terms energy: -125.461293 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -20.616 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -367.916028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.916028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.916028 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -109.575 Base-Backbone interact. energy: -1.128 local terms energy: -125.065508 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -616.474894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.474894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474894 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -180.373 Base-Backbone interact. energy: 0.050 local terms energy: -175.035675 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -17.948 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -625.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.731110 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -192.343 Base-Backbone interact. energy: -1.302 local terms energy: -192.664133 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -58.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -577.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556613 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -184.410 Base-Backbone interact. energy: 0.324 local terms energy: -178.402807 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -572.064825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.064825 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.923 local terms energy: -162.879474 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.740 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: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -530.491969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.491969 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -156.975 Base-Backbone interact. energy: 0.458 local terms energy: -163.886519 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -556.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.880695 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.087 local terms energy: -162.044580 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -510.805066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.805066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805066 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -159.169 Base-Backbone interact. energy: -1.218 local terms energy: -158.927173 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -376.622207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622207 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -126.334 Base-Backbone interact. energy: 0.570 local terms energy: -125.506439 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -29.383 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -362.039491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.039491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.039491 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -102.800 Base-Backbone interact. energy: -1.344 local terms energy: -102.755920 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -392.028975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.028975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028975 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -104.307 Base-Backbone interact. energy: -0.635 local terms energy: -126.297360 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -23.873 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -630.980925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.980925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980925 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -191.404 Base-Backbone interact. energy: -1.530 local terms energy: -192.881658 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -56.162 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -611.011729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.011729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011729 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.281 local terms energy: -182.533436 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.531577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531577 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.092 local terms energy: -181.206205 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.810 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -581.029939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029939 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -171.620 Base-Backbone interact. energy: 1.726 local terms energy: -171.526059 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -555.606826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606826 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -163.455 Base-Backbone interact. energy: -1.340 local terms energy: -158.203729 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -44.570 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -530.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413890 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.079 local terms energy: -149.034846 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -528.814650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814650 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.633 local terms energy: -154.870548 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -380.460437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.460437 (E_RNA) where: Base-Base interactions energy: -242.868 where: short stacking energy: -107.684 Base-Backbone interact. energy: 0.391 local terms energy: -137.983367 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -24.090 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -359.208239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.208239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.208239 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -98.140 Base-Backbone interact. energy: 0.388 local terms energy: -116.920489 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -17.283 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -371.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046581 (E_RNA) where: Base-Base interactions energy: -251.580 where: short stacking energy: -115.115 Base-Backbone interact. energy: -0.537 local terms energy: -118.929724 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -20.647 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -636.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.702656 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -200.409 Base-Backbone interact. energy: -0.128 local terms energy: -190.796896 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -56.775 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -605.365579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365579 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -190.409 Base-Backbone interact. energy: -0.880 local terms energy: -177.405523 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.322005 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.108 local terms energy: -173.287356 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.937 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -568.766013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766013 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.191 local terms energy: -159.401912 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -568.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438573 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -166.077 Base-Backbone interact. energy: 1.030 local terms energy: -165.194021 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -529.308259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308259 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.312 local terms energy: -158.553148 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -22.695 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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -524.856331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856331 (E_RNA) where: Base-Base interactions energy: -373.146 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.340 local terms energy: -151.370512 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -42.373 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -378.853543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.853543 (E_RNA) where: Base-Base interactions energy: -254.954 where: short stacking energy: -99.289 Base-Backbone interact. energy: 0.446 local terms energy: -124.345170 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -16.593 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -333.861453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861453 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.333 local terms energy: -124.393951 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -23.032 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -380.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.808261 (E_RNA) where: Base-Base interactions energy: -262.917 where: short stacking energy: -116.650 Base-Backbone interact. energy: 1.604 local terms energy: -119.496209 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -635.112654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.112654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.112654 (E_RNA) where: Base-Base interactions energy: -461.805 where: short stacking energy: -198.526 Base-Backbone interact. energy: -0.117 local terms energy: -173.190809 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168228 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.148 local terms energy: -180.963932 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -53.068 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -591.037360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037360 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.511 local terms energy: -172.437077 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -52.102 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -565.434360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434360 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.922 local terms energy: -160.336331 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -43.301 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: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -556.748280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.748280 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -174.200 Base-Backbone interact. energy: -1.054 local terms energy: -160.586444 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -551.461589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.461589 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.022 local terms energy: -158.964502 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -530.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191952 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.042 local terms energy: -156.710845 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -380.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.557902 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -113.434 Base-Backbone interact. energy: 1.525 local terms energy: -121.807706 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -390.960891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.960891 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -122.879 Base-Backbone interact. energy: -1.185 local terms energy: -136.612374 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -22.125 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -355.528660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528660 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -110.617 Base-Backbone interact. energy: 0.509 local terms energy: -118.504230 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -22.181 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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -632.979487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.979487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979487 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.327 local terms energy: -180.139976 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -605.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101614 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -183.724 Base-Backbone interact. energy: -0.237 local terms energy: -177.344106 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -601.562854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562854 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -185.794 Base-Backbone interact. energy: 0.243 local terms energy: -184.230940 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -570.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632588 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -169.180 Base-Backbone interact. energy: 2.779 local terms energy: -173.498741 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.545 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -560.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859426 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.308 local terms energy: -168.857830 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -548.207091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.207091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207091 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.132 local terms energy: -170.425770 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -547.066661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066661 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -161.707 Base-Backbone interact. energy: -1.207 local terms energy: -155.323811 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -404.997244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.997244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997244 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.748 local terms energy: -119.227036 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -367.252988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.252988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252988 (E_RNA) where: Base-Base interactions energy: -230.644 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.233 local terms energy: -136.375637 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -352.455431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.455431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.455431 (E_RNA) where: Base-Base interactions energy: -233.454 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.145 local terms energy: -118.856003 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.305 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -638.288277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.288277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288277 (E_RNA) where: Base-Base interactions energy: -444.568 where: short stacking energy: -193.280 Base-Backbone interact. energy: -0.113 local terms energy: -193.608057 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.216231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216231 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.768 local terms energy: -167.208290 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -574.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402620 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.561 local terms energy: -169.018934 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -571.130241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130241 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.603 local terms energy: -172.983448 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.072 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: 488 Temperature: 1.100000 Total energy: -549.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263891 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.358 local terms energy: -156.394239 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -528.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966327 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.870 local terms energy: -157.885403 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -532.791200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.791200 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.382 local terms energy: -154.346802 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -364.211659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.211659 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.326 local terms energy: -116.102890 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -380.108727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.108727 (E_RNA) where: Base-Base interactions energy: -244.045 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.478 local terms energy: -135.585712 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -28.415 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -335.814099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.814099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.814099 (E_RNA) where: Base-Base interactions energy: -231.648 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.257 local terms energy: -103.909273 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -17.767 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: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -624.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899487 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -182.146 Base-Backbone interact. energy: -0.006 local terms energy: -185.019024 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -591.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498529 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -170.135 Base-Backbone interact. energy: -1.930 local terms energy: -180.172324 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -587.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213022 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.409 local terms energy: -155.582787 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -576.717956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717956 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -182.137 Base-Backbone interact. energy: 0.975 local terms energy: -169.476227 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -549.261544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261544 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -163.489 Base-Backbone interact. energy: -1.013 local terms energy: -157.050003 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -546.744854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744854 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -160.177 Base-Backbone interact. energy: -1.003 local terms energy: -158.211142 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -502.032293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032293 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.109 local terms energy: -149.678793 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -418.340352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.340352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.340352 (E_RNA) where: Base-Base interactions energy: -295.728 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.626 local terms energy: -121.986561 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -374.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425787 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -106.536 Base-Backbone interact. energy: 2.792 local terms energy: -126.902763 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -358.607516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.607516 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.240 local terms energy: -121.558199 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -16.144 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: 490 Temperature: 0.900000 Total energy: -628.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.320609 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.567 local terms energy: -192.552527 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -594.592579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592579 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -167.436 Base-Backbone interact. energy: -1.325 local terms energy: -176.350747 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.890 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.364915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364915 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.280 local terms energy: -172.113781 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -574.761676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761676 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -178.541 Base-Backbone interact. energy: 0.044 local terms energy: -163.115892 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -552.653384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653384 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.171 local terms energy: -156.590428 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -44.169 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -546.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099704 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.138 local terms energy: -159.554208 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -456.226736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.226736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.226736 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -131.103 Base-Backbone interact. energy: 3.223 local terms energy: -140.109123 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -452.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566241 (E_RNA) where: Base-Base interactions energy: -314.895 where: short stacking energy: -141.543 Base-Backbone interact. energy: 1.738 local terms energy: -139.409016 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -399.101326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101326 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.887 local terms energy: -116.810448 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -340.384345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.384345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.384345 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.329 local terms energy: -111.257190 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -12.730 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: 491 Temperature: 0.900000 Total energy: -628.091473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.091473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.091473 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -198.860 Base-Backbone interact. energy: -0.240 local terms energy: -181.337104 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -609.449980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449980 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.157 local terms energy: -179.522198 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -54.628 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -584.595264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595264 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.287 local terms energy: -176.370893 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.967 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: 491 Temperature: 1.050000 Total energy: -584.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554620 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -179.443 Base-Backbone interact. energy: -0.228 local terms energy: -173.483207 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -546.418012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.418012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418012 (E_RNA) where: Base-Base interactions energy: -387.377 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.172 local terms energy: -158.869127 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -41.803 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -538.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356382 (E_RNA) where: Base-Base interactions energy: -371.098 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.574 local terms energy: -166.684299 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -444.364088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.364088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.364088 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -123.508 Base-Backbone interact. energy: 0.790 local terms energy: -145.986306 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -430.531800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.531800 (E_RNA) where: Base-Base interactions energy: -289.481 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.256 local terms energy: -140.794636 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -32.905 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -423.495049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.495049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.495049 (E_RNA) where: Base-Base interactions energy: -284.190 where: short stacking energy: -126.849 Base-Backbone interact. energy: -1.129 local terms energy: -138.176609 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -345.081231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.081231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.081231 (E_RNA) where: Base-Base interactions energy: -221.512 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.394 local terms energy: -123.175033 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -626.859248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.859248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.859248 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -193.947 Base-Backbone interact. energy: -0.512 local terms energy: -187.679488 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -601.970380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970380 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.559 local terms energy: -178.093043 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -580.306524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306524 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.002 local terms energy: -173.289830 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -587.389552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389552 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -160.237 Base-Backbone interact. energy: -1.291 local terms energy: -174.668972 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.437 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -548.593223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593223 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.280 local terms energy: -168.379707 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -28.452 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -537.513395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.513395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.513395 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.349 local terms energy: -151.840987 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -45.060 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -440.117501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.117501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.117501 (E_RNA) where: Base-Base interactions energy: -298.921 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.186 local terms energy: -141.010901 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -468.515343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.515343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515343 (E_RNA) where: Base-Base interactions energy: -330.349 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.608 local terms energy: -137.558159 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -400.246075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.246075 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.217 local terms energy: -126.790755 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -363.972905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972905 (E_RNA) where: Base-Base interactions energy: -246.330 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.709 local terms energy: -116.934407 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -625.298276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.298276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.298276 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -183.465 Base-Backbone interact. energy: -0.218 local terms energy: -185.721930 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -53.599 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -610.219522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.219522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219522 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.053 local terms energy: -178.904172 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -586.596617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596617 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -184.406 Base-Backbone interact. energy: -1.034 local terms energy: -167.151574 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -576.115838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115838 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -161.880 Base-Backbone interact. energy: 0.692 local terms energy: -164.619580 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.158 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -547.372698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372698 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.015 local terms energy: -161.279569 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -541.216115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216115 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -152.377 Base-Backbone interact. energy: -1.086 local terms energy: -147.068093 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -409.310879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.310879 (E_RNA) where: Base-Base interactions energy: -283.758 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.878 local terms energy: -124.675138 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -460.789404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.789404 (E_RNA) where: Base-Base interactions energy: -327.402 where: short stacking energy: -135.377 Base-Backbone interact. energy: -1.624 local terms energy: -131.762855 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -364.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.509636 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -108.421 Base-Backbone interact. energy: -1.015 local terms energy: -127.518927 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -383.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393346 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.107 local terms energy: -125.413212 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -625.344813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.344813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.344813 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -196.954 Base-Backbone interact. energy: -1.094 local terms energy: -181.887470 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -610.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.006099 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -187.911 Base-Backbone interact. energy: -0.643 local terms energy: -179.431873 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -58.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -585.039837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039837 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.575 local terms energy: -175.360456 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -51.043 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -573.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664339 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -174.398 Base-Backbone interact. energy: -1.222 local terms energy: -159.870602 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.061 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -549.486050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486050 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.520 local terms energy: -153.877886 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -532.795894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795894 (E_RNA) where: Base-Base interactions energy: -373.569 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.009 local terms energy: -159.217519 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -441.995303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.995303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995303 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.280 local terms energy: -143.647271 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.203 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -416.423557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.423557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.423557 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -131.709 Base-Backbone interact. energy: 1.258 local terms energy: -122.285700 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -391.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.235348 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.842 local terms energy: -118.034484 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -373.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.875200 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.860 local terms energy: -123.674197 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -29.202 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -636.148455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.148455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.148455 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -193.712 Base-Backbone interact. energy: -0.488 local terms energy: -190.096653 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -57.846 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.966154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966154 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.583 local terms energy: -175.808401 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -580.967076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967076 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -163.809 Base-Backbone interact. energy: 0.819 local terms energy: -173.588046 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -550.538675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538675 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.098 local terms energy: -162.236331 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.204 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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -563.876570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876570 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.017 local terms energy: -166.777959 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -542.613248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.613248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613248 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.111 local terms energy: -171.980477 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -465.423949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.423949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.423949 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -142.901 Base-Backbone interact. energy: 0.262 local terms energy: -136.901615 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -14.404 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -396.017510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.017510 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.250 local terms energy: -129.453701 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -388.101954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101954 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.396 local terms energy: -126.993916 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -417.676440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.676440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.676440 (E_RNA) where: Base-Base interactions energy: -289.403 where: short stacking energy: -114.486 Base-Backbone interact. energy: -1.872 local terms energy: -126.402046 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -626.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.094245 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -185.815 Base-Backbone interact. energy: -0.098 local terms energy: -186.273355 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -57.525 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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -610.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.328994 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.959 local terms energy: -181.191324 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -569.022976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022976 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -158.348 Base-Backbone interact. energy: 0.043 local terms energy: -164.879037 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -563.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004502 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.406 local terms energy: -174.190426 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -47.446 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -568.396091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396091 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.066 local terms energy: -168.365658 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -547.190066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190066 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.824 local terms energy: -165.644848 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -467.792786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.792786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.792786 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -137.632 Base-Backbone interact. energy: 0.309 local terms energy: -142.127182 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -31.798 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: 496 Temperature: 1.250000 Total energy: -413.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.479933 (E_RNA) where: Base-Base interactions energy: -292.336 where: short stacking energy: -120.890 Base-Backbone interact. energy: 2.017 local terms energy: -123.161411 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -459.506459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.506459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.506459 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.217 local terms energy: -135.955024 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -364.734079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.734079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.734079 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.468 local terms energy: -111.954306 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -625.043564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.043564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.043564 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.010 local terms energy: -178.287873 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -609.255273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255273 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -180.679 Base-Backbone interact. energy: -3.048 local terms energy: -173.545891 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -606.485480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485480 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -184.569 Base-Backbone interact. energy: -0.221 local terms energy: -158.349713 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -53.895 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: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -567.692636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692636 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.150 local terms energy: -166.806828 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.964 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -540.027229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.027229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027229 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.122 local terms energy: -152.919588 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -540.243475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.243475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.243475 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.129 local terms energy: -154.208322 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.405 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -477.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.388082 (E_RNA) where: Base-Base interactions energy: -342.802 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.172 local terms energy: -134.414900 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -447.998269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.998269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.998269 (E_RNA) where: Base-Base interactions energy: -312.411 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.306 local terms energy: -135.280971 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -411.169966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.169966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169966 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -121.812 Base-Backbone interact. energy: -1.956 local terms energy: -136.806585 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -283.032522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.032522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.032522 (E_RNA) where: Base-Base interactions energy: -170.302 where: short stacking energy: -73.653 Base-Backbone interact. energy: -1.699 local terms energy: -111.031087 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -8.709 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: 498 Temperature: 0.900000 Total energy: -623.223561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.223561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.223561 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -180.210 Base-Backbone interact. energy: 0.895 local terms energy: -179.695367 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -594.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330512 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -175.207 Base-Backbone interact. energy: 2.936 local terms energy: -176.397500 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -614.259873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.259873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.259873 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -191.356 Base-Backbone interact. energy: -0.148 local terms energy: -187.304768 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -27.908 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -574.975294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975294 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -173.104 Base-Backbone interact. energy: 0.096 local terms energy: -176.901053 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -551.032153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032153 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.942 local terms energy: -152.724486 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -505.954652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.954652 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.999 local terms energy: -140.804307 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -474.908791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908791 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -144.977 Base-Backbone interact. energy: -1.666 local terms energy: -139.104533 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -455.440124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.440124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440124 (E_RNA) where: Base-Base interactions energy: -313.352 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.318 local terms energy: -141.769577 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -403.697967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.697967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.697967 (E_RNA) where: Base-Base interactions energy: -277.216 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.469 local terms energy: -126.013327 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -274.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242541 (E_RNA) where: Base-Base interactions energy: -159.050 where: short stacking energy: -80.648 Base-Backbone interact. energy: 0.562 local terms energy: -115.754477 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -626.852540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.852540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852540 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -192.334 Base-Backbone interact. energy: -0.284 local terms energy: -185.764566 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -608.574942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574942 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.172 local terms energy: -173.728087 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -576.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398632 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.500 local terms energy: -163.576224 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -558.723906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723906 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.297 local terms energy: -160.206543 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.865 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -555.384098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.384098 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.525 local terms energy: -160.255224 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -47.901 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: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -526.833935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833935 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.132 local terms energy: -148.171236 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -41.843 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -461.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.014305 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.504 local terms energy: -157.322326 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -451.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.058737 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -125.394 Base-Backbone interact. energy: -1.081 local terms energy: -143.252987 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -421.772973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.772973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.772973 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.235 local terms energy: -136.551284 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -269.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.441281 (E_RNA) where: Base-Base interactions energy: -171.477 where: short stacking energy: -73.133 Base-Backbone interact. energy: 3.590 local terms energy: -101.554882 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -630.814286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.814286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.814286 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -190.785 Base-Backbone interact. energy: -0.001 local terms energy: -182.729015 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -56.098 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -611.770347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770347 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.077 local terms energy: -182.753650 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -592.638255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638255 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.235 local terms energy: -175.113065 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -561.375358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375358 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.259 local terms energy: -159.700650 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.191 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: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -551.441018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441018 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.145 local terms energy: -158.823327 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -42.655 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -543.985962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985962 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.819 local terms energy: -151.681921 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.616 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: 500 Temperature: 1.200000 Total energy: -451.435689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.435689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435689 (E_RNA) where: Base-Base interactions energy: -325.229 where: short stacking energy: -130.645 Base-Backbone interact. energy: 2.081 local terms energy: -128.286862 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -459.719060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.719060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719060 (E_RNA) where: Base-Base interactions energy: -318.191 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.941 local terms energy: -140.586987 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -407.720515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.720515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.720515 (E_RNA) where: Base-Base interactions energy: -290.442 where: short stacking energy: -116.659 Base-Backbone interact. energy: 0.811 local terms energy: -118.089720 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -280.704913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704913 (E_RNA) where: Base-Base interactions energy: -175.564 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.685 local terms energy: -104.456022 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -625.551640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.551640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.551640 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -189.699 Base-Backbone interact. energy: -0.004 local terms energy: -182.394071 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -58.323 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -588.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495093 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.918 local terms energy: -170.078441 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -27.117 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -594.346844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346844 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.053 local terms energy: -164.267781 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -585.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872978 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.193 local terms energy: -162.966735 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -541.109609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109609 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.799 local terms energy: -146.050613 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -462.953756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953756 (E_RNA) where: Base-Base interactions energy: -310.020 where: short stacking energy: -129.411 Base-Backbone interact. energy: -1.439 local terms energy: -151.494822 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -34.815 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: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -529.648942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648942 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.525 local terms energy: -158.062006 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -38.624 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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -457.759720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.759720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.759720 (E_RNA) where: Base-Base interactions energy: -310.143 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.208 local terms energy: -147.409026 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -35.715 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -396.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.617715 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -115.679 Base-Backbone interact. energy: 0.344 local terms energy: -122.471324 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -21.732 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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -259.588002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.588002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.588002 (E_RNA) where: Base-Base interactions energy: -164.578 where: short stacking energy: -90.967 Base-Backbone interact. energy: 0.047 local terms energy: -95.057318 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -18.940 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24628641 moves confirmed later: 27401108 all moves confirmed: 52029749 percent of confirmed moves: 6.503719 current total energy: -605.157434 recalc. total energy: -605.157434 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26262196 moves confirmed later: 29790774 all moves confirmed: 56052970 percent of confirmed moves: 7.006621 current total energy: -541.197694 recalc. total energy: -541.197694 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19391080 moves confirmed later: 20478286 all moves confirmed: 39869366 percent of confirmed moves: 4.983671 current total energy: -565.383044 recalc. total energy: -565.383044 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29654373 moves confirmed later: 33927408 all moves confirmed: 63581781 percent of confirmed moves: 7.947723 current total energy: -527.331264 recalc. total energy: -527.331264 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24673462 moves confirmed later: 27404724 all moves confirmed: 52078186 percent of confirmed moves: 6.509773 current total energy: -499.167894 recalc. total energy: -499.167894 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38961508 moves confirmed later: 46772465 all moves confirmed: 85733973 percent of confirmed moves: 10.716747 current total energy: -384.222387 recalc. total energy: -384.222387 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 29025449 moves confirmed later: 33303541 all moves confirmed: 62328990 percent of confirmed moves: 7.791124 current total energy: -453.262499 recalc. total energy: -453.262499 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 31994223 moves confirmed later: 37305403 all moves confirmed: 69299626 percent of confirmed moves: 8.662453 current total energy: -355.759993 recalc. total energy: -355.759993 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 35544888 moves confirmed later: 41868148 all moves confirmed: 77413036 percent of confirmed moves: 9.676630 current total energy: -334.979444 recalc. total energy: -334.979444 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29161500 moves confirmed later: 33586862 all moves confirmed: 62748362 percent of confirmed moves: 7.843545 current total energy: -211.156698 recalc. total energy: -211.156698 out arg RESULTS//1/rep32-fd683fbe_01 Time of doing 8000000 iterations: 6341.515 seconds