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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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/test-eae3dcac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-eae3dcac/inputs/seq.fa: 1 curr_seq: _GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCGCGGCAUUAAUGCAGCUUUAUUGGAAACAAUAAAGCGGUUACAAGCCCGCAAAAAUAGCAGAGUAAUGUCGCG 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 77 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: 390 n_atoms_counter: 390 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 77.000000 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: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -301.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.192493 (E_RNA) where: Base-Base interactions energy: -1.216 where: short stacking energy: -1.216 Base-Backbone interact. energy: -0.000 local terms energy: -299.976073 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -426.931222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.931222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.931222 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -180.900 Base-Backbone interact. energy: 0.427 local terms energy: -241.187102 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -32.826 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -405.859640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.859640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.859640 (E_RNA) where: Base-Base interactions energy: -174.180 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.172 local terms energy: -231.507795 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -40.995 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -395.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150951 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.439 local terms energy: -204.341104 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.834 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -359.707534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.707534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707534 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -144.401 Base-Backbone interact. energy: -0.300 local terms energy: -214.024281 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -304.354661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.354661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.354661 (E_RNA) where: Base-Base interactions energy: -137.153 where: short stacking energy: -129.340 Base-Backbone interact. energy: 1.527 local terms energy: -168.728798 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.465836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.465836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.465836 (E_RNA) where: Base-Base interactions energy: -155.415 where: short stacking energy: -106.653 Base-Backbone interact. energy: 0.618 local terms energy: -161.669574 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -14.931 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -308.876518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.876518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.876518 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -97.231 Base-Backbone interact. energy: 1.212 local terms energy: -160.693296 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -299.324790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.324790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324790 (E_RNA) where: Base-Base interactions energy: -2.485 where: short stacking energy: -2.485 Base-Backbone interact. energy: -0.000 local terms energy: -296.840200 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -302.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.022288 (E_RNA) where: Base-Base interactions energy: -12.870 where: short stacking energy: -12.870 Base-Backbone interact. energy: -0.000 local terms energy: -289.151861 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -299.648852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.648852 (E_RNA) where: Base-Base interactions energy: -2.809 where: short stacking energy: -2.809 Base-Backbone interact. energy: -0.000 local terms energy: -296.840200 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -475.047383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.047383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.047383 (E_RNA) where: Base-Base interactions energy: -222.410 where: short stacking energy: -186.382 Base-Backbone interact. energy: -0.326 local terms energy: -252.310956 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -484.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683824 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.030 local terms energy: -226.763269 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -38.670 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -375.534962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.534962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.534962 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -152.694 Base-Backbone interact. energy: 0.085 local terms energy: -197.238612 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -373.353080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.353080 (E_RNA) where: Base-Base interactions energy: -193.715 where: short stacking energy: -154.108 Base-Backbone interact. energy: 0.605 local terms energy: -180.242586 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -312.777409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.777409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.777409 (E_RNA) where: Base-Base interactions energy: -129.692 where: short stacking energy: -98.639 Base-Backbone interact. energy: -1.145 local terms energy: -181.941113 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -393.708349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.708349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.708349 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -113.101 Base-Backbone interact. energy: 0.745 local terms energy: -191.787292 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -314.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.449089 (E_RNA) where: Base-Base interactions energy: -130.874 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.326 local terms energy: -183.248368 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -260.170953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.170953 (E_RNA) where: Base-Base interactions energy: -102.323 where: short stacking energy: -75.943 Base-Backbone interact. energy: -1.014 local terms energy: -156.833953 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -215.622257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.622257 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -57.926 Base-Backbone interact. energy: 1.878 local terms energy: -145.917556 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: 10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -221.754928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754928 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -69.954 Base-Backbone interact. energy: -1.779 local terms energy: -139.892272 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: 15.397 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -545.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069217 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -184.394 Base-Backbone interact. energy: 0.477 local terms energy: -242.072432 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -467.106066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106066 (E_RNA) where: Base-Base interactions energy: -225.278 where: short stacking energy: -181.643 Base-Backbone interact. energy: -0.468 local terms energy: -241.359530 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -44.969 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -492.217593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.217593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.217593 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -154.962 Base-Backbone interact. energy: 0.024 local terms energy: -217.271247 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -34.403 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -417.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.336037 (E_RNA) where: Base-Base interactions energy: -210.491 where: short stacking energy: -144.438 Base-Backbone interact. energy: 2.260 local terms energy: -209.104600 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -446.685816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.685816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685816 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.058 local terms energy: -206.152025 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -315.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801686 (E_RNA) where: Base-Base interactions energy: -142.450 where: short stacking energy: -94.024 Base-Backbone interact. energy: -1.442 local terms energy: -171.909665 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -273.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.742803 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -91.019 Base-Backbone interact. energy: -0.916 local terms energy: -133.708797 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -275.709016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.709016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.709016 (E_RNA) where: Base-Base interactions energy: -129.496 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.134 local terms energy: -146.079587 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -9.329 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -309.460810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.460810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.460810 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -99.637 Base-Backbone interact. energy: 1.561 local terms energy: -152.154667 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -213.984978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.984978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.984978 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -60.574 Base-Backbone interact. energy: 1.700 local terms energy: -148.761951 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -548.073118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073118 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -214.162 Base-Backbone interact. energy: -1.334 local terms energy: -235.558092 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -54.924 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -541.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.510648 (E_RNA) where: Base-Base interactions energy: -316.294 where: short stacking energy: -177.948 Base-Backbone interact. energy: -0.866 local terms energy: -224.350995 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -464.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.596174 (E_RNA) where: Base-Base interactions energy: -277.979 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.766 local terms energy: -185.851957 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -521.333191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.333191 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -157.823 Base-Backbone interact. energy: -1.206 local terms energy: -211.090429 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -443.475416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.475416 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -139.767 Base-Backbone interact. energy: -1.321 local terms energy: -170.079567 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -329.232942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232942 (E_RNA) where: Base-Base interactions energy: -164.677 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.326 local terms energy: -164.230281 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -327.168418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.168418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.168418 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -89.946 Base-Backbone interact. energy: -1.188 local terms energy: -181.362130 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -293.352343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.352343 (E_RNA) where: Base-Base interactions energy: -130.156 where: short stacking energy: -76.654 Base-Backbone interact. energy: -2.581 local terms energy: -160.614920 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -224.551189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.551189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.551189 (E_RNA) where: Base-Base interactions energy: -76.189 where: short stacking energy: -75.625 Base-Backbone interact. energy: 0.698 local terms energy: -149.060205 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -211.221652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.221652 (E_RNA) where: Base-Base interactions energy: -74.925 where: short stacking energy: -67.079 Base-Backbone interact. energy: -1.694 local terms energy: -134.602988 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: 9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -598.751767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751767 (E_RNA) where: Base-Base interactions energy: -387.805 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.898 local terms energy: -210.049316 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -551.944543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944543 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -193.891 Base-Backbone interact. energy: 1.360 local terms energy: -218.578998 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -27.748 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -547.587780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.587780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587780 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.829 local terms energy: -210.230309 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -43.614 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -455.986195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.986195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.986195 (E_RNA) where: Base-Base interactions energy: -256.607 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.359 local terms energy: -199.020062 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -455.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.904839 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -139.710 Base-Backbone interact. energy: 0.050 local terms energy: -192.996890 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -383.677992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.677992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677992 (E_RNA) where: Base-Base interactions energy: -214.007 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.597 local terms energy: -168.074017 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -338.681427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.681427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.681427 (E_RNA) where: Base-Base interactions energy: -180.046 where: short stacking energy: -107.564 Base-Backbone interact. energy: 1.009 local terms energy: -159.644819 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -344.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.251051 (E_RNA) where: Base-Base interactions energy: -170.901 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.857 local terms energy: -172.493356 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -232.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.718540 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -75.677 Base-Backbone interact. energy: -1.484 local terms energy: -150.738703 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -9.712 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -233.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.602301 (E_RNA) where: Base-Base interactions energy: -113.978 where: short stacking energy: -87.373 Base-Backbone interact. energy: -1.696 local terms energy: -117.928887 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -4.246 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -629.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.593439 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -202.306 Base-Backbone interact. energy: -1.435 local terms energy: -235.597702 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -46.589 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -579.914406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914406 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -185.515 Base-Backbone interact. energy: 0.219 local terms energy: -222.653507 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -580.332603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332603 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.458 local terms energy: -214.705591 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -477.297952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.297952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.297952 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -160.823 Base-Backbone interact. energy: 1.146 local terms energy: -207.310454 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -528.518494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518494 (E_RNA) where: Base-Base interactions energy: -345.426 where: short stacking energy: -158.827 Base-Backbone interact. energy: -1.424 local terms energy: -181.668397 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -381.786993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.786993 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -129.587 Base-Backbone interact. energy: 0.771 local terms energy: -176.533220 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -379.621312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621312 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.003 local terms energy: -181.506171 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -257.987863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.987863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.987863 (E_RNA) where: Base-Base interactions energy: -110.854 where: short stacking energy: -81.122 Base-Backbone interact. energy: 0.040 local terms energy: -147.173036 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -298.720765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.720765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.720765 (E_RNA) where: Base-Base interactions energy: -164.522 where: short stacking energy: -105.759 Base-Backbone interact. energy: 3.459 local terms energy: -137.657579 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -216.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627713 (E_RNA) where: Base-Base interactions energy: -83.004 where: short stacking energy: -56.201 Base-Backbone interact. energy: 0.367 local terms energy: -133.991273 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -606.069795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069795 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -188.962 Base-Backbone interact. energy: -2.608 local terms energy: -220.249706 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -625.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736917 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -201.573 Base-Backbone interact. energy: -0.976 local terms energy: -222.522797 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -634.382320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.382320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.382320 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -210.344 Base-Backbone interact. energy: -0.750 local terms energy: -240.991831 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -446.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.638829 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -147.436 Base-Backbone interact. energy: -1.094 local terms energy: -198.148000 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -22.844 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: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -527.533582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533582 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -160.237 Base-Backbone interact. energy: 0.661 local terms energy: -198.965110 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -33.194 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -357.841276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.841276 (E_RNA) where: Base-Base interactions energy: -194.213 where: short stacking energy: -135.052 Base-Backbone interact. energy: 4.285 local terms energy: -167.913315 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -401.021486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.021486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.021486 (E_RNA) where: Base-Base interactions energy: -223.339 where: short stacking energy: -130.381 Base-Backbone interact. energy: -2.236 local terms energy: -175.447034 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -242.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.835037 (E_RNA) where: Base-Base interactions energy: -97.780 where: short stacking energy: -74.061 Base-Backbone interact. energy: -1.245 local terms energy: -143.809491 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -3.666 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -277.551093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.551093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.551093 (E_RNA) where: Base-Base interactions energy: -128.883 where: short stacking energy: -73.061 Base-Backbone interact. energy: -2.143 local terms energy: -146.525403 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: 7.748 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -210.436995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.436995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.436995 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -66.412 Base-Backbone interact. energy: -1.539 local terms energy: -133.067826 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: 4.945 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -611.291370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291370 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -207.162 Base-Backbone interact. energy: -0.534 local terms energy: -220.711760 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -43.259 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -627.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.147300 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -210.155 Base-Backbone interact. energy: 0.412 local terms energy: -228.221328 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -607.026456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026456 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -173.594 Base-Backbone interact. energy: -2.197 local terms energy: -228.207646 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -582.648861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648861 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -172.838 Base-Backbone interact. energy: -1.367 local terms energy: -213.219482 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.232579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.232579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.232579 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -127.829 Base-Backbone interact. energy: 1.466 local terms energy: -193.268057 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -407.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.214520 (E_RNA) where: Base-Base interactions energy: -209.182 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.324 local terms energy: -197.708679 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -376.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.453018 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.455 local terms energy: -165.885386 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -341.303605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.303605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.303605 (E_RNA) where: Base-Base interactions energy: -180.191 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.443 local terms energy: -160.670116 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -234.895611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.895611 (E_RNA) where: Base-Base interactions energy: -100.419 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.963 local terms energy: -133.513448 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -236.995109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.995109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.995109 (E_RNA) where: Base-Base interactions energy: -83.470 where: short stacking energy: -74.950 Base-Backbone interact. energy: 2.441 local terms energy: -155.966474 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -639.604710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.604710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.604710 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -216.066 Base-Backbone interact. energy: -1.415 local terms energy: -229.534653 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -57.051 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: 10 Temperature: 0.950000 Total energy: -616.335423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.335423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.335423 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -155.303 Base-Backbone interact. energy: -3.419 local terms energy: -226.113207 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -40.867 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: 10 Temperature: 1.000000 Total energy: -613.357159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.357159 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -180.325 Base-Backbone interact. energy: 3.969 local terms energy: -198.216055 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -568.584144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584144 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.882 local terms energy: -203.998917 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -453.613566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.613566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.613566 (E_RNA) where: Base-Base interactions energy: -244.234 where: short stacking energy: -143.831 Base-Backbone interact. energy: -1.525 local terms energy: -207.853848 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -401.372703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.372703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372703 (E_RNA) where: Base-Base interactions energy: -193.395 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.482 local terms energy: -207.495904 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -331.777092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.777092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.777092 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -100.830 Base-Backbone interact. energy: 2.052 local terms energy: -154.307258 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -9.440 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -361.241309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.241309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.241309 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.331 local terms energy: -170.667700 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -16.895 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -267.453952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.453952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.453952 (E_RNA) where: Base-Base interactions energy: -120.135 where: short stacking energy: -91.476 Base-Backbone interact. energy: -2.296 local terms energy: -145.022918 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -0.341 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -216.562994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.562994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.562994 (E_RNA) where: Base-Base interactions energy: -91.455 where: short stacking energy: -71.656 Base-Backbone interact. energy: 2.833 local terms energy: -127.941828 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -646.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.268592 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -229.266 Base-Backbone interact. energy: -0.107 local terms energy: -249.297620 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -644.222810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.222810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.222810 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -210.021 Base-Backbone interact. energy: -2.169 local terms energy: -220.220474 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -602.851376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851376 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -197.677 Base-Backbone interact. energy: -0.646 local terms energy: -222.032379 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -565.544651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544651 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -171.297 Base-Backbone interact. energy: -1.229 local terms energy: -216.140461 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -27.403 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -512.410897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410897 (E_RNA) where: Base-Base interactions energy: -325.595 where: short stacking energy: -149.401 Base-Backbone interact. energy: -1.240 local terms energy: -185.576143 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -403.145816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.145816 (E_RNA) where: Base-Base interactions energy: -202.721 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.529 local terms energy: -200.954331 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -320.884012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.884012 (E_RNA) where: Base-Base interactions energy: -153.121 where: short stacking energy: -84.854 Base-Backbone interact. energy: -1.276 local terms energy: -166.486919 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -336.180666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.180666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.180666 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -91.957 Base-Backbone interact. energy: -1.597 local terms energy: -148.891798 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -243.650895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.650895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650895 (E_RNA) where: Base-Base interactions energy: -106.338 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.611 local terms energy: -136.701482 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: 18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -221.016438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.016438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.016438 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -65.454 Base-Backbone interact. energy: -0.846 local terms energy: -144.754066 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: 1.650 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -689.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.225663 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -197.936 Base-Backbone interact. energy: -2.616 local terms energy: -238.584440 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -33.720 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -642.459179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.459179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.459179 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -205.501 Base-Backbone interact. energy: 2.077 local terms energy: -225.216685 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -611.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.733570 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.720 local terms energy: -233.743519 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -557.405427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405427 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -159.228 Base-Backbone interact. energy: -1.220 local terms energy: -215.223625 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -35.620 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -512.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667206 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -140.293 Base-Backbone interact. energy: -1.309 local terms energy: -202.617332 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -426.467899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467899 (E_RNA) where: Base-Base interactions energy: -232.230 where: short stacking energy: -139.145 Base-Backbone interact. energy: 1.276 local terms energy: -195.513641 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -380.901075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.901075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901075 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -127.505 Base-Backbone interact. energy: -1.968 local terms energy: -168.605069 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -343.078644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.078644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078644 (E_RNA) where: Base-Base interactions energy: -166.125 where: short stacking energy: -100.031 Base-Backbone interact. energy: 6.430 local terms energy: -183.384284 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -13.560 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -232.741538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.741538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.741538 (E_RNA) where: Base-Base interactions energy: -86.080 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.937 local terms energy: -145.724657 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -8.066 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: 12 Temperature: 1.350000 Total energy: -213.430102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.430102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.430102 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.949 local terms energy: -140.322078 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: 3.492 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -690.604950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.604950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.604950 (E_RNA) where: Base-Base interactions energy: -452.357 where: short stacking energy: -217.974 Base-Backbone interact. energy: -1.732 local terms energy: -236.516038 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -56.540 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -653.932274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.932274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.932274 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -215.365 Base-Backbone interact. energy: -0.718 local terms energy: -235.926160 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -56.001 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -600.941556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941556 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -185.648 Base-Backbone interact. energy: -0.688 local terms energy: -234.718216 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459078 (E_RNA) where: Base-Base interactions energy: -348.567 where: short stacking energy: -154.274 Base-Backbone interact. energy: -1.123 local terms energy: -192.769002 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -568.649763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649763 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.868 local terms energy: -199.761933 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -408.695540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.695540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695540 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -136.165 Base-Backbone interact. energy: 0.699 local terms energy: -186.530030 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -415.576419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.576419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.576419 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -126.191 Base-Backbone interact. energy: 3.219 local terms energy: -196.867642 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -22.451 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -325.841753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841753 (E_RNA) where: Base-Base interactions energy: -161.580 where: short stacking energy: -93.958 Base-Backbone interact. energy: -1.442 local terms energy: -162.819895 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -10.383 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: 13 Temperature: 1.300000 Total energy: -256.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.578623 (E_RNA) where: Base-Base interactions energy: -115.252 where: short stacking energy: -83.511 Base-Backbone interact. energy: -1.327 local terms energy: -139.999343 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -217.672100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.672100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.672100 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -66.424 Base-Backbone interact. energy: 2.299 local terms energy: -139.362561 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -721.721748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.721748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.721748 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -224.662 Base-Backbone interact. energy: -1.556 local terms energy: -253.495755 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -636.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.762133 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -204.689 Base-Backbone interact. energy: -0.961 local terms energy: -228.753065 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -565.108309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108309 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -174.594 Base-Backbone interact. energy: 0.190 local terms energy: -201.716221 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -568.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240210 (E_RNA) where: Base-Base interactions energy: -348.397 where: short stacking energy: -197.718 Base-Backbone interact. energy: 1.364 local terms energy: -221.206376 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -27.223 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -557.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847705 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -153.398 Base-Backbone interact. energy: -1.746 local terms energy: -193.957451 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -33.252 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -439.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.491033 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -149.012 Base-Backbone interact. energy: -1.870 local terms energy: -177.334873 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -396.132869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.132869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.132869 (E_RNA) where: Base-Base interactions energy: -226.960 where: short stacking energy: -133.375 Base-Backbone interact. energy: -2.834 local terms energy: -166.339008 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -382.358737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358737 (E_RNA) where: Base-Base interactions energy: -211.030 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.684 local terms energy: -170.644828 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -237.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.355197 (E_RNA) where: Base-Base interactions energy: -83.920 where: short stacking energy: -77.791 Base-Backbone interact. energy: -0.073 local terms energy: -153.361990 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: 15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -235.962648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.962648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.962648 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -85.749 Base-Backbone interact. energy: 1.416 local terms energy: -129.862964 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -723.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.399392 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -210.464 Base-Backbone interact. energy: -1.175 local terms energy: -271.274473 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -669.604974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.604974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.604974 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -205.882 Base-Backbone interact. energy: -1.508 local terms energy: -240.933931 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -593.537692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537692 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -191.961 Base-Backbone interact. energy: -1.059 local terms energy: -225.319960 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -51.981 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -606.940867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940867 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -214.835 Base-Backbone interact. energy: -0.001 local terms energy: -222.889246 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.424406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.424406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424406 (E_RNA) where: Base-Base interactions energy: -298.773 where: short stacking energy: -148.386 Base-Backbone interact. energy: 2.277 local terms energy: -192.928252 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -461.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641984 (E_RNA) where: Base-Base interactions energy: -270.684 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.175 local terms energy: -190.782730 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -432.913001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.913001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.913001 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.913 local terms energy: -183.063280 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -26.490 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: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -403.772474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.772474 (E_RNA) where: Base-Base interactions energy: -239.780 where: short stacking energy: -130.655 Base-Backbone interact. energy: -1.483 local terms energy: -162.508788 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -234.857048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.857048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.857048 (E_RNA) where: Base-Base interactions energy: -80.916 where: short stacking energy: -68.859 Base-Backbone interact. energy: 0.564 local terms energy: -154.505861 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -231.134309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.134309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.134309 (E_RNA) where: Base-Base interactions energy: -99.312 where: short stacking energy: -68.194 Base-Backbone interact. energy: -1.230 local terms energy: -130.591682 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -25.721 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -710.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.427989 (E_RNA) where: Base-Base interactions energy: -464.173 where: short stacking energy: -220.838 Base-Backbone interact. energy: -0.881 local terms energy: -245.374412 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -60.784 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -680.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.379202 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -203.703 Base-Backbone interact. energy: -2.478 local terms energy: -238.258779 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -57.077 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -644.311134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.311134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311134 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -208.021 Base-Backbone interact. energy: -0.292 local terms energy: -228.306394 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -579.720385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720385 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -183.537 Base-Backbone interact. energy: -0.472 local terms energy: -209.213387 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -511.968475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968475 (E_RNA) where: Base-Base interactions energy: -333.230 where: short stacking energy: -138.242 Base-Backbone interact. energy: 1.148 local terms energy: -179.886492 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -20.117 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -476.225485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225485 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.982 local terms energy: -185.474202 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -428.409855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.409855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.409855 (E_RNA) where: Base-Base interactions energy: -254.175 where: short stacking energy: -140.310 Base-Backbone interact. energy: 7.649 local terms energy: -181.883938 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -24.296 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: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -366.835981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835981 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -93.196 Base-Backbone interact. energy: -2.774 local terms energy: -160.537604 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -277.316032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.316032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.316032 (E_RNA) where: Base-Base interactions energy: -130.826 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.009 local terms energy: -146.481522 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: 6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -236.274022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.274022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.274022 (E_RNA) where: Base-Base interactions energy: -92.654 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.656 local terms energy: -142.963841 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -4.322 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -719.640942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.640942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.640942 (E_RNA) where: Base-Base interactions energy: -468.614 where: short stacking energy: -238.321 Base-Backbone interact. energy: -0.378 local terms energy: -250.648316 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -68.585 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -655.381778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.381778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.381778 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -209.234 Base-Backbone interact. energy: 2.367 local terms energy: -217.500420 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -46.364 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -633.887437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.887437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.887437 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.779 local terms energy: -224.254661 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -583.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358801 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -161.131 Base-Backbone interact. energy: -1.310 local terms energy: -204.563721 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -512.484081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484081 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.711 local terms energy: -192.590702 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -450.466412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466412 (E_RNA) where: Base-Base interactions energy: -263.399 where: short stacking energy: -149.724 Base-Backbone interact. energy: 0.084 local terms energy: -187.150876 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.018 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -417.438454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.438454 (E_RNA) where: Base-Base interactions energy: -227.234 where: short stacking energy: -123.908 Base-Backbone interact. energy: -1.020 local terms energy: -189.184930 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -24.027 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -346.996467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.996467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.996467 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.227 local terms energy: -176.405820 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -303.061409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.061409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.061409 (E_RNA) where: Base-Base interactions energy: -141.504 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.673 local terms energy: -160.884447 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -215.275774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.275774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.275774 (E_RNA) where: Base-Base interactions energy: -90.610 where: short stacking energy: -65.299 Base-Backbone interact. energy: -1.698 local terms energy: -122.967781 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -708.169716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.169716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.169716 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -222.779 Base-Backbone interact. energy: 1.686 local terms energy: -258.638834 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -66.586 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -682.825527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.825527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.825527 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -222.192 Base-Backbone interact. energy: -1.572 local terms energy: -241.549521 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -639.825558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.825558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.825558 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -210.723 Base-Backbone interact. energy: -1.087 local terms energy: -230.826054 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -21.445 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -600.031304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031304 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -186.714 Base-Backbone interact. energy: -1.659 local terms energy: -203.810975 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -502.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799877 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -137.584 Base-Backbone interact. energy: -1.968 local terms energy: -194.158404 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -517.752774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752774 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -132.345 Base-Backbone interact. energy: -2.070 local terms energy: -191.052640 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -460.192184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192184 (E_RNA) where: Base-Base interactions energy: -277.437 where: short stacking energy: -146.224 Base-Backbone interact. energy: 5.458 local terms energy: -188.213700 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -361.919811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.919811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.919811 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -102.046 Base-Backbone interact. energy: -1.937 local terms energy: -161.853070 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -244.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.784911 (E_RNA) where: Base-Base interactions energy: -96.248 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.922 local terms energy: -147.614121 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -3.008 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: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -285.197467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.197467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.197467 (E_RNA) where: Base-Base interactions energy: -143.653 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.584 local terms energy: -140.960501 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -729.426528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.426528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.426528 (E_RNA) where: Base-Base interactions energy: -496.908 where: short stacking energy: -230.992 Base-Backbone interact. energy: -0.043 local terms energy: -232.475732 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -60.681 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -683.263910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.263910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.263910 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -211.817 Base-Backbone interact. energy: 0.640 local terms energy: -238.722970 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -630.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869843 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -208.177 Base-Backbone interact. energy: -0.180 local terms energy: -242.942733 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -593.748005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748005 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.360 local terms energy: -205.736385 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -588.909866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.909866 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -184.995 Base-Backbone interact. energy: 0.506 local terms energy: -188.518671 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -21.836 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -495.338267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.338267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338267 (E_RNA) where: Base-Base interactions energy: -310.318 where: short stacking energy: -165.024 Base-Backbone interact. energy: -2.249 local terms energy: -182.771204 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -19.756 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -495.391460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391460 (E_RNA) where: Base-Base interactions energy: -296.499 where: short stacking energy: -117.090 Base-Backbone interact. energy: 0.211 local terms energy: -199.103392 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -26.467 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -400.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757647 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -103.803 Base-Backbone interact. energy: -1.166 local terms energy: -170.650744 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -226.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698492 (E_RNA) where: Base-Base interactions energy: -77.588 where: short stacking energy: -59.655 Base-Backbone interact. energy: -1.180 local terms energy: -147.930602 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -308.664823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664823 (E_RNA) where: Base-Base interactions energy: -178.639 where: short stacking energy: -105.987 Base-Backbone interact. energy: -1.098 local terms energy: -128.927433 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -6.411 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -772.490441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.490441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.490441 (E_RNA) where: Base-Base interactions energy: -526.826 where: short stacking energy: -235.232 Base-Backbone interact. energy: -2.006 local terms energy: -243.658605 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -692.515643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.515643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515643 (E_RNA) where: Base-Base interactions energy: -453.929 where: short stacking energy: -227.228 Base-Backbone interact. energy: -1.560 local terms energy: -237.026605 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -633.925312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.925312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.925312 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -173.616 Base-Backbone interact. energy: 1.066 local terms energy: -212.476899 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -629.823666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.823666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.823666 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -213.467 Base-Backbone interact. energy: -0.227 local terms energy: -234.475090 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.429104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429104 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -171.814 Base-Backbone interact. energy: -1.564 local terms energy: -223.809269 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -26.157 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -517.874888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.874888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874888 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -170.409 Base-Backbone interact. energy: -1.666 local terms energy: -187.150625 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -29.490 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: 20 Temperature: 1.200000 Total energy: -500.591989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591989 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.002 local terms energy: -180.769422 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -355.057775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.057775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.057775 (E_RNA) where: Base-Base interactions energy: -179.976 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.882 local terms energy: -174.199807 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -13.554 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -308.682639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.682639 (E_RNA) where: Base-Base interactions energy: -141.111 where: short stacking energy: -93.640 Base-Backbone interact. energy: -1.102 local terms energy: -166.469190 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -212.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.675972 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -75.702 Base-Backbone interact. energy: -2.473 local terms energy: -112.311055 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: 11.852 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -779.207495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.207495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.207495 (E_RNA) where: Base-Base interactions energy: -516.087 where: short stacking energy: -236.194 Base-Backbone interact. energy: -0.794 local terms energy: -262.326799 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -691.338064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.338064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.338064 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -208.166 Base-Backbone interact. energy: -0.817 local terms energy: -221.545178 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -683.474632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.474632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.474632 (E_RNA) where: Base-Base interactions energy: -471.084 where: short stacking energy: -222.571 Base-Backbone interact. energy: -1.884 local terms energy: -210.506236 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -599.258451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258451 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -194.970 Base-Backbone interact. energy: 2.420 local terms energy: -200.433979 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -563.463845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463845 (E_RNA) where: Base-Base interactions energy: -337.767 where: short stacking energy: -187.487 Base-Backbone interact. energy: -0.570 local terms energy: -225.126639 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -41.488 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -482.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443134 (E_RNA) where: Base-Base interactions energy: -282.597 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.878 local terms energy: -198.967690 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -488.458934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458934 (E_RNA) where: Base-Base interactions energy: -300.062 where: short stacking energy: -137.023 Base-Backbone interact. energy: 0.968 local terms energy: -189.365197 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -353.032987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.032987 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -105.462 Base-Backbone interact. energy: 0.224 local terms energy: -166.909622 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -20.792 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -280.515682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.515682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.515682 (E_RNA) where: Base-Base interactions energy: -130.988 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.983 local terms energy: -148.543811 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: 2.596 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -323.719025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.719025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719025 (E_RNA) where: Base-Base interactions energy: -180.186 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.661 local terms energy: -142.872038 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: 3.195 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -763.217457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.217457 (E_RNA) where: Base-Base interactions energy: -503.484 where: short stacking energy: -220.358 Base-Backbone interact. energy: -2.556 local terms energy: -257.177465 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -677.701446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.701446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.701446 (E_RNA) where: Base-Base interactions energy: -452.524 where: short stacking energy: -195.827 Base-Backbone interact. energy: -0.115 local terms energy: -225.062044 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -689.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.430984 (E_RNA) where: Base-Base interactions energy: -457.574 where: short stacking energy: -206.837 Base-Backbone interact. energy: 1.935 local terms energy: -233.792422 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -589.885895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885895 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.643 local terms energy: -211.688095 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -53.924 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: 22 Temperature: 1.100000 Total energy: -528.079832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.079832 (E_RNA) where: Base-Base interactions energy: -337.674 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.483 local terms energy: -189.922643 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.850 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -492.655717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.655717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.655717 (E_RNA) where: Base-Base interactions energy: -276.678 where: short stacking energy: -147.316 Base-Backbone interact. energy: -1.300 local terms energy: -214.678482 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -474.119359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.119359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119359 (E_RNA) where: Base-Base interactions energy: -288.049 where: short stacking energy: -139.381 Base-Backbone interact. energy: -2.143 local terms energy: -183.927367 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.280343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.280343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.280343 (E_RNA) where: Base-Base interactions energy: -273.617 where: short stacking energy: -145.845 Base-Backbone interact. energy: -1.853 local terms energy: -170.810479 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -368.446631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.446631 (E_RNA) where: Base-Base interactions energy: -216.997 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.816 local terms energy: -150.633538 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -274.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.630653 (E_RNA) where: Base-Base interactions energy: -137.817 where: short stacking energy: -86.545 Base-Backbone interact. energy: 0.480 local terms energy: -137.293737 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -767.170162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.170162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.170162 (E_RNA) where: Base-Base interactions energy: -511.691 where: short stacking energy: -225.708 Base-Backbone interact. energy: -2.988 local terms energy: -252.491499 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -64.064 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -700.675340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.675340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.675340 (E_RNA) where: Base-Base interactions energy: -475.684 where: short stacking energy: -222.758 Base-Backbone interact. energy: 0.026 local terms energy: -225.017582 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -675.988876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.988876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.988876 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -193.037 Base-Backbone interact. energy: -1.865 local terms energy: -216.303185 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -584.317532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317532 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -179.522 Base-Backbone interact. energy: -1.496 local terms energy: -213.237108 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -521.585493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585493 (E_RNA) where: Base-Base interactions energy: -334.101 where: short stacking energy: -175.022 Base-Backbone interact. energy: 4.743 local terms energy: -192.227619 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -37.569 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -542.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427314 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.757 local terms energy: -216.888762 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -448.717428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.717428 (E_RNA) where: Base-Base interactions energy: -278.254 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.296 local terms energy: -170.167220 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -425.731109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.731109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.731109 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.060 local terms energy: -165.032465 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -349.071159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071159 (E_RNA) where: Base-Base interactions energy: -206.945 where: short stacking energy: -96.350 Base-Backbone interact. energy: 0.355 local terms energy: -142.481344 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -289.712440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.712440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.712440 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -85.063 Base-Backbone interact. energy: -1.073 local terms energy: -121.222793 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -785.019240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.019240 (E_RNA) where: Base-Base interactions energy: -538.910 where: short stacking energy: -250.436 Base-Backbone interact. energy: -0.669 local terms energy: -245.439500 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -58.293 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -763.597714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.597714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.597714 (E_RNA) where: Base-Base interactions energy: -502.867 where: short stacking energy: -217.897 Base-Backbone interact. energy: 2.390 local terms energy: -263.120711 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -663.375665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.375665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.375665 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -194.199 Base-Backbone interact. energy: -0.060 local terms energy: -241.823381 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -54.945 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -669.545292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.545292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.545292 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -195.034 Base-Backbone interact. energy: -1.461 local terms energy: -230.059489 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.448 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -667.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.684659 (E_RNA) where: Base-Base interactions energy: -450.053 where: short stacking energy: -188.087 Base-Backbone interact. energy: -2.278 local terms energy: -215.353617 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -520.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826352 (E_RNA) where: Base-Base interactions energy: -308.674 where: short stacking energy: -159.037 Base-Backbone interact. energy: 0.637 local terms energy: -212.789336 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -29.701 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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -398.132529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132529 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.185 local terms energy: -173.863143 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -20.275 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -436.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.472180 (E_RNA) where: Base-Base interactions energy: -279.411 where: short stacking energy: -136.563 Base-Backbone interact. energy: -2.075 local terms energy: -154.985939 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -29.791 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -333.946638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946638 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -92.823 Base-Backbone interact. energy: -3.067 local terms energy: -165.601772 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -18.266 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -265.743308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.743308 (E_RNA) where: Base-Base interactions energy: -123.427 where: short stacking energy: -72.822 Base-Backbone interact. energy: -1.029 local terms energy: -141.286990 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: 0.350 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -769.314866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.314866 (E_RNA) where: Base-Base interactions energy: -514.318 where: short stacking energy: -232.091 Base-Backbone interact. energy: -1.565 local terms energy: -253.431907 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -775.166342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.166342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.166342 (E_RNA) where: Base-Base interactions energy: -517.563 where: short stacking energy: -220.961 Base-Backbone interact. energy: -2.020 local terms energy: -255.583505 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -715.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.341481 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -206.647 Base-Backbone interact. energy: -1.860 local terms energy: -242.481817 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -60.161 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -718.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.502832 (E_RNA) where: Base-Base interactions energy: -493.761 where: short stacking energy: -220.960 Base-Backbone interact. energy: -1.448 local terms energy: -223.293950 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -608.699530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.699530 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -169.836 Base-Backbone interact. energy: -1.507 local terms energy: -201.676581 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -48.944 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -521.823189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823189 (E_RNA) where: Base-Base interactions energy: -319.118 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.670 local terms energy: -202.034672 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -421.046042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.046042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.046042 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -121.565 Base-Backbone interact. energy: -1.547 local terms energy: -192.358813 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -453.340027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.340027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.340027 (E_RNA) where: Base-Base interactions energy: -278.567 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.720 local terms energy: -174.053119 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -18.236 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -355.745577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.745577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.745577 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -101.101 Base-Backbone interact. energy: 1.946 local terms energy: -173.654001 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -275.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.931226 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.030 local terms energy: -139.193982 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -797.111426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.111426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.111426 (E_RNA) where: Base-Base interactions energy: -526.283 where: short stacking energy: -234.902 Base-Backbone interact. energy: -1.616 local terms energy: -269.211910 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -743.329958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.329958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.329958 (E_RNA) where: Base-Base interactions energy: -504.608 where: short stacking energy: -219.442 Base-Backbone interact. energy: -1.033 local terms energy: -237.688772 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -760.523832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.523832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.523832 (E_RNA) where: Base-Base interactions energy: -526.279 where: short stacking energy: -212.340 Base-Backbone interact. energy: -1.601 local terms energy: -232.643948 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -673.929876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.929876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.929876 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -216.550 Base-Backbone interact. energy: -1.002 local terms energy: -215.433171 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -561.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.680782 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -166.313 Base-Backbone interact. energy: -1.361 local terms energy: -185.981018 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -526.952596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952596 (E_RNA) where: Base-Base interactions energy: -318.685 where: short stacking energy: -162.976 Base-Backbone interact. energy: -1.092 local terms energy: -207.175647 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -45.878 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -438.329656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.329656 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -107.254 Base-Backbone interact. energy: 0.155 local terms energy: -186.192058 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -406.742161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.742161 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -127.893 Base-Backbone interact. energy: -1.474 local terms energy: -187.250860 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -21.547 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: 26 Temperature: 1.300000 Total energy: -323.597029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597029 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -91.551 Base-Backbone interact. energy: -1.720 local terms energy: -151.543268 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -281.854464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.854464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.854464 (E_RNA) where: Base-Base interactions energy: -123.086 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.363 local terms energy: -158.404953 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -818.031955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.031955 (E_RNA) where: Base-Base interactions energy: -556.021 where: short stacking energy: -252.212 Base-Backbone interact. energy: -1.596 local terms energy: -260.415269 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -75.384 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: 27 Temperature: 0.950000 Total energy: -786.938710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.938710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.938710 (E_RNA) where: Base-Base interactions energy: -532.697 where: short stacking energy: -211.163 Base-Backbone interact. energy: -2.309 local terms energy: -251.932930 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -699.734881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.734881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.734881 (E_RNA) where: Base-Base interactions energy: -461.345 where: short stacking energy: -198.349 Base-Backbone interact. energy: 0.105 local terms energy: -238.494726 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -664.685173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.685173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.685173 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -193.585 Base-Backbone interact. energy: -2.467 local terms energy: -221.964772 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -555.573728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573728 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -143.325 Base-Backbone interact. energy: 1.137 local terms energy: -195.808217 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -32.704 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -551.496161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496161 (E_RNA) where: Base-Base interactions energy: -337.796 where: short stacking energy: -182.929 Base-Backbone interact. energy: 0.561 local terms energy: -214.261875 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -49.872 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: 27 Temperature: 1.200000 Total energy: -437.303993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.303993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303993 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.549 local terms energy: -181.951541 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -343.098845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.098845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.098845 (E_RNA) where: Base-Base interactions energy: -179.981 where: short stacking energy: -96.894 Base-Backbone interact. energy: -1.899 local terms energy: -161.218939 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -327.931769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931769 (E_RNA) where: Base-Base interactions energy: -159.693 where: short stacking energy: -85.950 Base-Backbone interact. energy: 1.560 local terms energy: -169.798807 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -8.224 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -268.728320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.728320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.728320 (E_RNA) where: Base-Base interactions energy: -124.582 where: short stacking energy: -66.819 Base-Backbone interact. energy: 4.252 local terms energy: -148.398177 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -7.469 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -824.772623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.772623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.772623 (E_RNA) where: Base-Base interactions energy: -572.433 where: short stacking energy: -237.910 Base-Backbone interact. energy: 0.189 local terms energy: -252.528189 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -70.887 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -771.532199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.532199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.532199 (E_RNA) where: Base-Base interactions energy: -523.106 where: short stacking energy: -222.841 Base-Backbone interact. energy: -1.211 local terms energy: -247.215326 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -65.871 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -714.044749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.044749 (E_RNA) where: Base-Base interactions energy: -472.273 where: short stacking energy: -209.726 Base-Backbone interact. energy: -2.379 local terms energy: -239.392568 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -653.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.737232 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -189.550 Base-Backbone interact. energy: -0.237 local terms energy: -228.911375 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -546.624505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624505 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.534 local terms energy: -201.320237 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -550.912579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912579 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -160.277 Base-Backbone interact. energy: 0.683 local terms energy: -196.694714 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -427.934057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.934057 (E_RNA) where: Base-Base interactions energy: -256.518 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.212 local terms energy: -171.204349 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -351.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.285756 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -118.058 Base-Backbone interact. energy: 0.543 local terms energy: -143.993025 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -291.386769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.386769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.386769 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -99.737 Base-Backbone interact. energy: 0.313 local terms energy: -147.872437 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -231.704037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.704037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.704037 (E_RNA) where: Base-Base interactions energy: -80.050 where: short stacking energy: -64.920 Base-Backbone interact. energy: -0.026 local terms energy: -151.628207 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -818.744085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.744085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.744085 (E_RNA) where: Base-Base interactions energy: -564.360 where: short stacking energy: -238.748 Base-Backbone interact. energy: -1.583 local terms energy: -252.800113 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -765.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.249150 (E_RNA) where: Base-Base interactions energy: -526.286 where: short stacking energy: -229.956 Base-Backbone interact. energy: -2.313 local terms energy: -236.650079 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -720.741811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.741811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.741811 (E_RNA) where: Base-Base interactions energy: -478.411 where: short stacking energy: -205.427 Base-Backbone interact. energy: -1.459 local terms energy: -240.872281 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -707.531864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.531864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.531864 (E_RNA) where: Base-Base interactions energy: -476.310 where: short stacking energy: -228.606 Base-Backbone interact. energy: -1.084 local terms energy: -230.137887 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -556.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653935 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.754 local terms energy: -212.451725 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -561.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814846 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.886 local terms energy: -206.637184 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -446.596189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.596189 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -125.523 Base-Backbone interact. energy: -1.184 local terms energy: -171.224981 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -17.343 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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -375.145873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.145873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.145873 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -123.975 Base-Backbone interact. energy: -1.068 local terms energy: -161.257793 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -21.374 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -305.517533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.517533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.517533 (E_RNA) where: Base-Base interactions energy: -146.005 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.826 local terms energy: -158.686657 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -216.787734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.787734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.787734 (E_RNA) where: Base-Base interactions energy: -73.357 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.616 local terms energy: -142.814757 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: 6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -806.434252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.434252 (E_RNA) where: Base-Base interactions energy: -540.363 where: short stacking energy: -234.158 Base-Backbone interact. energy: -0.002 local terms energy: -266.069450 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -801.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.341829 (E_RNA) where: Base-Base interactions energy: -553.015 where: short stacking energy: -241.185 Base-Backbone interact. energy: -1.274 local terms energy: -247.052891 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -713.266551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.266551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.266551 (E_RNA) where: Base-Base interactions energy: -474.375 where: short stacking energy: -219.466 Base-Backbone interact. energy: -1.146 local terms energy: -237.745221 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -706.146112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.146112 (E_RNA) where: Base-Base interactions energy: -462.273 where: short stacking energy: -200.958 Base-Backbone interact. energy: -5.132 local terms energy: -238.741014 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -59.608 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -581.438530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438530 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -189.904 Base-Backbone interact. energy: -1.835 local terms energy: -202.622248 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -547.125598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125598 (E_RNA) where: Base-Base interactions energy: -349.180 where: short stacking energy: -149.258 Base-Backbone interact. energy: -2.451 local terms energy: -195.494782 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -29.232 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -481.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.506715 (E_RNA) where: Base-Base interactions energy: -299.182 where: short stacking energy: -146.314 Base-Backbone interact. energy: 0.016 local terms energy: -182.341015 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -353.315740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.315740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.315740 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -98.482 Base-Backbone interact. energy: 3.206 local terms energy: -167.845034 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -303.319973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319973 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -95.687 Base-Backbone interact. energy: -2.958 local terms energy: -145.160056 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -244.920688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.920688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.920688 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.512 local terms energy: -129.442326 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -807.380482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.380482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.380482 (E_RNA) where: Base-Base interactions energy: -541.678 where: short stacking energy: -258.103 Base-Backbone interact. energy: -1.022 local terms energy: -264.681104 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -795.482279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.482279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.482279 (E_RNA) where: Base-Base interactions energy: -545.661 where: short stacking energy: -214.274 Base-Backbone interact. energy: -3.384 local terms energy: -246.436934 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -716.714125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.714125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.714125 (E_RNA) where: Base-Base interactions energy: -498.756 where: short stacking energy: -211.988 Base-Backbone interact. energy: -0.992 local terms energy: -216.966497 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -745.234302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.234302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.234302 (E_RNA) where: Base-Base interactions energy: -493.899 where: short stacking energy: -234.257 Base-Backbone interact. energy: -2.468 local terms energy: -248.866522 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -72.873 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -594.373822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373822 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -192.023 Base-Backbone interact. energy: -0.199 local terms energy: -215.842562 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -28.120 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -555.629831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629831 (E_RNA) where: Base-Base interactions energy: -360.732 where: short stacking energy: -163.287 Base-Backbone interact. energy: -1.747 local terms energy: -193.150896 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -466.573794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.573794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.573794 (E_RNA) where: Base-Base interactions energy: -291.753 where: short stacking energy: -131.201 Base-Backbone interact. energy: 3.866 local terms energy: -178.687018 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -361.268303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.268303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.268303 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -115.341 Base-Backbone interact. energy: 1.048 local terms energy: -169.684135 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -255.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.640719 (E_RNA) where: Base-Base interactions energy: -106.263 where: short stacking energy: -101.102 Base-Backbone interact. energy: -2.069 local terms energy: -147.309139 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -204.922779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.922779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.922779 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.078 local terms energy: -155.987287 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: 8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -804.268605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.268605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.268605 (E_RNA) where: Base-Base interactions energy: -539.637 where: short stacking energy: -225.124 Base-Backbone interact. energy: -2.145 local terms energy: -262.486667 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -67.944 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -766.040940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.040940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.040940 (E_RNA) where: Base-Base interactions energy: -508.349 where: short stacking energy: -236.482 Base-Backbone interact. energy: -1.323 local terms energy: -256.369034 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -725.767840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.767840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.767840 (E_RNA) where: Base-Base interactions energy: -491.062 where: short stacking energy: -225.445 Base-Backbone interact. energy: -1.325 local terms energy: -233.380994 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -730.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.011010 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -227.834 Base-Backbone interact. energy: -0.062 local terms energy: -240.774109 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -587.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446363 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -150.133 Base-Backbone interact. energy: -1.921 local terms energy: -213.126797 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -33.278 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -545.805175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805175 (E_RNA) where: Base-Base interactions energy: -350.959 where: short stacking energy: -165.296 Base-Backbone interact. energy: 0.719 local terms energy: -195.564968 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -454.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830796 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.573 local terms energy: -182.742615 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -29.661 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -359.837488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.837488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.837488 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -113.511 Base-Backbone interact. energy: 1.925 local terms energy: -151.485492 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -2.900 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -224.426950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426950 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -53.523 Base-Backbone interact. energy: 3.890 local terms energy: -163.116400 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -215.027318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.027318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.027318 (E_RNA) where: Base-Base interactions energy: -72.633 where: short stacking energy: -63.171 Base-Backbone interact. energy: 0.843 local terms energy: -143.237661 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -826.271936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.271936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.271936 (E_RNA) where: Base-Base interactions energy: -553.305 where: short stacking energy: -219.783 Base-Backbone interact. energy: -2.836 local terms energy: -270.131840 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -796.089691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.089691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.089691 (E_RNA) where: Base-Base interactions energy: -541.917 where: short stacking energy: -238.233 Base-Backbone interact. energy: -0.019 local terms energy: -254.153534 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -725.579432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.579432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.579432 (E_RNA) where: Base-Base interactions energy: -500.779 where: short stacking energy: -226.399 Base-Backbone interact. energy: -1.414 local terms energy: -223.386022 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -60.526 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -721.062473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.062473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062473 (E_RNA) where: Base-Base interactions energy: -479.744 where: short stacking energy: -223.460 Base-Backbone interact. energy: 1.737 local terms energy: -243.055645 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -598.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297275 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -181.287 Base-Backbone interact. energy: 0.413 local terms energy: -217.803525 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -558.948296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948296 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -178.162 Base-Backbone interact. energy: -1.035 local terms energy: -189.468021 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -497.431055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431055 (E_RNA) where: Base-Base interactions energy: -304.454 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.112 local terms energy: -192.864979 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -364.416496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.416496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.416496 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.049 local terms energy: -166.955769 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -7.713 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -277.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208008 (E_RNA) where: Base-Base interactions energy: -131.500 where: short stacking energy: -95.759 Base-Backbone interact. energy: 0.349 local terms energy: -146.056951 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -0.846 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -212.488457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.488457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.488457 (E_RNA) where: Base-Base interactions energy: -87.459 where: short stacking energy: -61.863 Base-Backbone interact. energy: 2.767 local terms energy: -127.797213 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: 11.519 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -829.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.882439 (E_RNA) where: Base-Base interactions energy: -581.322 where: short stacking energy: -237.414 Base-Backbone interact. energy: -0.220 local terms energy: -248.340511 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -786.801909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.801909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.801909 (E_RNA) where: Base-Base interactions energy: -549.043 where: short stacking energy: -243.040 Base-Backbone interact. energy: -0.262 local terms energy: -237.496842 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -713.879716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.879716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.879716 (E_RNA) where: Base-Base interactions energy: -475.198 where: short stacking energy: -216.374 Base-Backbone interact. energy: -0.941 local terms energy: -237.740987 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -729.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.991711 (E_RNA) where: Base-Base interactions energy: -492.982 where: short stacking energy: -222.805 Base-Backbone interact. energy: -0.813 local terms energy: -236.196547 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -588.919034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919034 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.066 local terms energy: -219.255114 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -46.428 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -558.997453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997453 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -155.244 Base-Backbone interact. energy: 0.393 local terms energy: -195.058332 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -537.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804149 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.639 local terms energy: -198.926537 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -348.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.710739 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -91.847 Base-Backbone interact. energy: -1.334 local terms energy: -154.424533 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -234.196750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.196750 (E_RNA) where: Base-Base interactions energy: -88.536 where: short stacking energy: -70.966 Base-Backbone interact. energy: 0.522 local terms energy: -146.183362 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: 5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -205.824232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824232 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -62.826 Base-Backbone interact. energy: -2.492 local terms energy: -128.192708 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: 13.504 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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -829.248370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.248370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.248370 (E_RNA) where: Base-Base interactions energy: -569.934 where: short stacking energy: -223.855 Base-Backbone interact. energy: -1.622 local terms energy: -257.691762 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -784.900750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.900750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.900750 (E_RNA) where: Base-Base interactions energy: -518.579 where: short stacking energy: -230.592 Base-Backbone interact. energy: -0.906 local terms energy: -265.416239 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -723.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.136060 (E_RNA) where: Base-Base interactions energy: -488.072 where: short stacking energy: -216.827 Base-Backbone interact. energy: -0.694 local terms energy: -234.369821 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -696.357924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.357924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.357924 (E_RNA) where: Base-Base interactions energy: -459.946 where: short stacking energy: -202.602 Base-Backbone interact. energy: 0.565 local terms energy: -236.976445 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -591.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890909 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -178.192 Base-Backbone interact. energy: 0.840 local terms energy: -215.019109 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -45.288 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -574.809739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809739 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -179.870 Base-Backbone interact. energy: -0.678 local terms energy: -207.523342 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -538.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524259 (E_RNA) where: Base-Base interactions energy: -316.800 where: short stacking energy: -168.958 Base-Backbone interact. energy: 0.941 local terms energy: -222.665759 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -41.895 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -334.085515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.085515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.085515 (E_RNA) where: Base-Base interactions energy: -175.102 where: short stacking energy: -98.682 Base-Backbone interact. energy: -1.368 local terms energy: -157.615229 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -256.522741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.522741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.522741 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -108.612 Base-Backbone interact. energy: 1.889 local terms energy: -146.748133 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -221.732811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.732811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.732811 (E_RNA) where: Base-Base interactions energy: -80.604 where: short stacking energy: -71.116 Base-Backbone interact. energy: 3.151 local terms energy: -144.279800 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: 5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -810.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.593077 (E_RNA) where: Base-Base interactions energy: -563.574 where: short stacking energy: -224.689 Base-Backbone interact. energy: -2.861 local terms energy: -244.158901 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -811.009593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.009593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.009593 (E_RNA) where: Base-Base interactions energy: -549.125 where: short stacking energy: -235.475 Base-Backbone interact. energy: 0.288 local terms energy: -262.172101 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -731.566486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.566486 (E_RNA) where: Base-Base interactions energy: -489.770 where: short stacking energy: -215.478 Base-Backbone interact. energy: -0.461 local terms energy: -241.335599 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -676.614886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.614886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.614886 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -195.865 Base-Backbone interact. energy: -0.099 local terms energy: -236.647878 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -64.394 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -585.885718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885718 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.207 local terms energy: -206.543199 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -566.405436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405436 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -159.825 Base-Backbone interact. energy: 0.308 local terms energy: -202.384718 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -41.955 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -534.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877363 (E_RNA) where: Base-Base interactions energy: -324.694 where: short stacking energy: -162.894 Base-Backbone interact. energy: -1.513 local terms energy: -208.670561 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -35.487 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -342.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071836 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -104.289 Base-Backbone interact. energy: 0.693 local terms energy: -151.946899 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -10.606 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -287.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.616529 (E_RNA) where: Base-Base interactions energy: -133.045 where: short stacking energy: -78.590 Base-Backbone interact. energy: -1.230 local terms energy: -153.341174 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -6.528 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -207.350650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.350650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.350650 (E_RNA) where: Base-Base interactions energy: -72.751 where: short stacking energy: -69.387 Base-Backbone interact. energy: -0.889 local terms energy: -133.710176 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -799.365618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.365618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.365618 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -237.141 Base-Backbone interact. energy: 0.145 local terms energy: -248.653085 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -792.569722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.569722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.569722 (E_RNA) where: Base-Base interactions energy: -539.696 where: short stacking energy: -237.570 Base-Backbone interact. energy: -0.901 local terms energy: -251.973302 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -709.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.272894 (E_RNA) where: Base-Base interactions energy: -472.567 where: short stacking energy: -207.351 Base-Backbone interact. energy: -1.658 local terms energy: -235.047157 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -61.151 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -703.450950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.450950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.450950 (E_RNA) where: Base-Base interactions energy: -469.578 where: short stacking energy: -209.988 Base-Backbone interact. energy: 1.536 local terms energy: -235.408521 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -576.582885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582885 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -179.088 Base-Backbone interact. energy: 0.140 local terms energy: -214.177272 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -550.500037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500037 (E_RNA) where: Base-Base interactions energy: -349.247 where: short stacking energy: -161.222 Base-Backbone interact. energy: 0.410 local terms energy: -201.663291 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -482.506279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.506279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506279 (E_RNA) where: Base-Base interactions energy: -303.419 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.807 local terms energy: -178.280230 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -21.045 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -256.902358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.902358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.902358 (E_RNA) where: Base-Base interactions energy: -105.064 where: short stacking energy: -83.578 Base-Backbone interact. energy: 0.830 local terms energy: -152.668273 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -310.614533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614533 (E_RNA) where: Base-Base interactions energy: -168.261 where: short stacking energy: -100.847 Base-Backbone interact. energy: -1.198 local terms energy: -141.155662 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -12.520 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -206.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.485399 (E_RNA) where: Base-Base interactions energy: -73.246 where: short stacking energy: -60.642 Base-Backbone interact. energy: 2.282 local terms energy: -135.520947 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -831.147044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.147044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.147044 (E_RNA) where: Base-Base interactions energy: -566.603 where: short stacking energy: -269.360 Base-Backbone interact. energy: -0.944 local terms energy: -263.599818 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -811.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.278967 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -217.722 Base-Backbone interact. energy: -0.055 local terms energy: -260.747898 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -702.428689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.428689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.428689 (E_RNA) where: Base-Base interactions energy: -461.016 where: short stacking energy: -202.570 Base-Backbone interact. energy: -2.022 local terms energy: -239.390967 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -684.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.137910 (E_RNA) where: Base-Base interactions energy: -458.074 where: short stacking energy: -195.329 Base-Backbone interact. energy: -2.201 local terms energy: -223.863320 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -581.468004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468004 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.416 local terms energy: -206.987725 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -45.480 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -590.132140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132140 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -179.118 Base-Backbone interact. energy: 0.268 local terms energy: -222.155767 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -36.765 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -496.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.754275 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.111 local terms energy: -200.652226 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -34.027 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: 38 Temperature: 1.250000 Total energy: -273.082481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.082481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.082481 (E_RNA) where: Base-Base interactions energy: -113.567 where: short stacking energy: -89.602 Base-Backbone interact. energy: 0.619 local terms energy: -160.134176 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -350.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.975151 (E_RNA) where: Base-Base interactions energy: -203.339 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.039 local terms energy: -147.597210 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -218.555859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.555859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.555859 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.041 local terms energy: -152.027774 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: 2.987 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -820.346765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.346765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.346765 (E_RNA) where: Base-Base interactions energy: -555.805 where: short stacking energy: -249.106 Base-Backbone interact. energy: -1.815 local terms energy: -262.726600 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -71.928 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -801.729143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.729143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.729143 (E_RNA) where: Base-Base interactions energy: -546.776 where: short stacking energy: -223.474 Base-Backbone interact. energy: -0.552 local terms energy: -254.401155 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -69.905 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -708.197334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.197334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.197334 (E_RNA) where: Base-Base interactions energy: -469.878 where: short stacking energy: -207.675 Base-Backbone interact. energy: -1.352 local terms energy: -236.967031 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -692.080593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.080593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.080593 (E_RNA) where: Base-Base interactions energy: -459.557 where: short stacking energy: -200.339 Base-Backbone interact. energy: -2.679 local terms energy: -229.844758 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -572.878834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878834 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -170.655 Base-Backbone interact. energy: 1.625 local terms energy: -207.748445 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -520.477234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477234 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -154.500 Base-Backbone interact. energy: 1.355 local terms energy: -220.571021 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -540.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006673 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -152.477 Base-Backbone interact. energy: 3.366 local terms energy: -208.394338 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -373.093769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.093769 (E_RNA) where: Base-Base interactions energy: -209.047 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.120 local terms energy: -163.926124 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -236.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056062 (E_RNA) where: Base-Base interactions energy: -95.043 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.604 local terms energy: -140.409396 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: 5.987 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: 39 Temperature: 1.350000 Total energy: -215.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.485551 (E_RNA) where: Base-Base interactions energy: -73.463 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.190 local terms energy: -141.832229 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: 4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -828.287920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.287920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.287920 (E_RNA) where: Base-Base interactions energy: -561.797 where: short stacking energy: -255.835 Base-Backbone interact. energy: -2.396 local terms energy: -264.095616 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -802.999733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.999733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.999733 (E_RNA) where: Base-Base interactions energy: -559.935 where: short stacking energy: -226.752 Base-Backbone interact. energy: -1.128 local terms energy: -241.936214 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -720.393073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.393073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.393073 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -217.297 Base-Backbone interact. energy: -3.996 local terms energy: -230.373305 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -666.194896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.194896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.194896 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -181.775 Base-Backbone interact. energy: -1.731 local terms energy: -236.274970 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -608.711908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.711908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711908 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -190.124 Base-Backbone interact. energy: -0.593 local terms energy: -227.009697 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -50.016 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: 40 Temperature: 1.150000 Total energy: -487.540803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.540803 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.947 local terms energy: -189.443547 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -562.433021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433021 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -180.125 Base-Backbone interact. energy: -0.720 local terms energy: -181.262162 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -361.320468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.320468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320468 (E_RNA) where: Base-Base interactions energy: -194.717 where: short stacking energy: -115.143 Base-Backbone interact. energy: -1.718 local terms energy: -164.885980 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -12.880 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -271.612852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.612852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.612852 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -88.962 Base-Backbone interact. energy: 4.840 local terms energy: -148.638727 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -225.037590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.037590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.037590 (E_RNA) where: Base-Base interactions energy: -89.209 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.791 local terms energy: -135.037491 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: 7.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -831.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.621850 (E_RNA) where: Base-Base interactions energy: -554.390 where: short stacking energy: -257.449 Base-Backbone interact. energy: -3.044 local terms energy: -274.187372 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -806.888472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.888472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.888472 (E_RNA) where: Base-Base interactions energy: -565.457 where: short stacking energy: -214.363 Base-Backbone interact. energy: -1.425 local terms energy: -240.006184 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -66.559 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -717.445167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.445167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.445167 (E_RNA) where: Base-Base interactions energy: -481.200 where: short stacking energy: -217.728 Base-Backbone interact. energy: 1.010 local terms energy: -237.255249 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -59.701 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -665.096156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.096156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.096156 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -182.611 Base-Backbone interact. energy: -0.713 local terms energy: -217.992303 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -582.952989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.952989 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -185.064 Base-Backbone interact. energy: -0.385 local terms energy: -212.984901 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -568.486739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486739 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.372 local terms energy: -202.508975 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -32.448 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -509.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031389 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -146.088 Base-Backbone interact. energy: 0.497 local terms energy: -196.180783 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -342.299378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.299378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.299378 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.357 local terms energy: -173.672521 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -19.965 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -270.371530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371530 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -83.225 Base-Backbone interact. energy: -1.208 local terms energy: -139.015841 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -218.105609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.105609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.105609 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -66.257 Base-Backbone interact. energy: 1.329 local terms energy: -127.118341 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: 3.492 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -821.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.477470 (E_RNA) where: Base-Base interactions energy: -556.825 where: short stacking energy: -257.371 Base-Backbone interact. energy: -3.167 local terms energy: -261.486105 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -804.402944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.402944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.402944 (E_RNA) where: Base-Base interactions energy: -554.149 where: short stacking energy: -224.095 Base-Backbone interact. energy: -2.169 local terms energy: -248.085500 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -71.268 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -734.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.085976 (E_RNA) where: Base-Base interactions energy: -485.007 where: short stacking energy: -219.932 Base-Backbone interact. energy: -0.699 local terms energy: -248.380277 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -686.308222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.308222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.308222 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -204.544 Base-Backbone interact. energy: -1.008 local terms energy: -231.169420 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -606.508491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508491 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.339 local terms energy: -212.163154 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -33.480 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -590.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466634 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -183.962 Base-Backbone interact. energy: -2.255 local terms energy: -214.831539 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.441 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: 42 Temperature: 1.200000 Total energy: -470.767987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767987 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.503 local terms energy: -196.970068 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -31.602 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -349.166097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.166097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.166097 (E_RNA) where: Base-Base interactions energy: -195.504 where: short stacking energy: -103.591 Base-Backbone interact. energy: 1.769 local terms energy: -155.430382 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -230.726279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.726279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.726279 (E_RNA) where: Base-Base interactions energy: -96.829 where: short stacking energy: -62.878 Base-Backbone interact. energy: -1.200 local terms energy: -132.698062 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -208.937143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.937143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.937143 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.580 local terms energy: -134.187380 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: 2.603 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: 43 Temperature: 0.900000 Total energy: -835.396952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.396952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.396952 (E_RNA) where: Base-Base interactions energy: -569.551 where: short stacking energy: -277.911 Base-Backbone interact. energy: -4.756 local terms energy: -261.089144 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -76.339 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: 43 Temperature: 0.950000 Total energy: -794.129937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.129937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.129937 (E_RNA) where: Base-Base interactions energy: -544.468 where: short stacking energy: -236.140 Base-Backbone interact. energy: -1.593 local terms energy: -248.068841 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -716.568978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.568978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.568978 (E_RNA) where: Base-Base interactions energy: -492.184 where: short stacking energy: -201.535 Base-Backbone interact. energy: -0.817 local terms energy: -223.567937 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -694.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.996112 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -191.486 Base-Backbone interact. energy: -1.741 local terms energy: -217.872237 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -635.785798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.785798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.785798 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -183.105 Base-Backbone interact. energy: 1.149 local terms energy: -241.500403 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -572.623982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623982 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -180.470 Base-Backbone interact. energy: -2.784 local terms energy: -207.080266 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -467.981674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.981674 (E_RNA) where: Base-Base interactions energy: -277.581 where: short stacking energy: -126.486 Base-Backbone interact. energy: 2.095 local terms energy: -192.495636 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -338.042479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.042479 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -111.986 Base-Backbone interact. energy: 0.862 local terms energy: -165.137557 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -245.973809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.973809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.973809 (E_RNA) where: Base-Base interactions energy: -91.743 where: short stacking energy: -75.187 Base-Backbone interact. energy: -1.954 local terms energy: -152.277450 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -216.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.980872 (E_RNA) where: Base-Base interactions energy: -80.258 where: short stacking energy: -71.353 Base-Backbone interact. energy: 4.182 local terms energy: -140.904178 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: 4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -840.951854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.951854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.951854 (E_RNA) where: Base-Base interactions energy: -568.674 where: short stacking energy: -270.470 Base-Backbone interact. energy: -0.630 local terms energy: -271.647715 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -81.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -821.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.819515 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -232.393 Base-Backbone interact. energy: -0.764 local terms energy: -253.987060 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -71.642 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -686.437494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.437494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.437494 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -211.583 Base-Backbone interact. energy: 0.929 local terms energy: -242.086772 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -61.592 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -651.358958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.358958 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -193.753 Base-Backbone interact. energy: -1.185 local terms energy: -224.999221 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -631.029993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.029993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.029993 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -177.452 Base-Backbone interact. energy: -2.778 local terms energy: -223.121066 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -56.729 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -557.206272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.206272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206272 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -181.841 Base-Backbone interact. energy: -1.042 local terms energy: -213.745850 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -382.387908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.387908 (E_RNA) where: Base-Base interactions energy: -190.851 where: short stacking energy: -114.450 Base-Backbone interact. energy: 0.861 local terms energy: -192.398104 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -401.825769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.825769 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -115.244 Base-Backbone interact. energy: -0.450 local terms energy: -167.680260 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -235.333226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333226 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -74.974 Base-Backbone interact. energy: 0.242 local terms energy: -160.205904 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -6.725 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -196.105979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.105979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.105979 (E_RNA) where: Base-Base interactions energy: -68.643 where: short stacking energy: -66.261 Base-Backbone interact. energy: 2.989 local terms energy: -130.451731 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: 8.396 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -839.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.786656 (E_RNA) where: Base-Base interactions energy: -576.021 where: short stacking energy: -276.417 Base-Backbone interact. energy: -0.470 local terms energy: -263.295272 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -808.507500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.507500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.507500 (E_RNA) where: Base-Base interactions energy: -570.018 where: short stacking energy: -222.716 Base-Backbone interact. energy: -2.416 local terms energy: -236.073696 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -64.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -708.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.229262 (E_RNA) where: Base-Base interactions energy: -477.325 where: short stacking energy: -217.456 Base-Backbone interact. energy: -0.676 local terms energy: -230.227790 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -687.128704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.128704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.128704 (E_RNA) where: Base-Base interactions energy: -450.938 where: short stacking energy: -208.614 Base-Backbone interact. energy: -0.173 local terms energy: -236.017498 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -637.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.050246 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -189.520 Base-Backbone interact. energy: -1.785 local terms energy: -216.467271 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -575.458213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458213 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.140 local terms energy: -207.083848 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -403.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.571423 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -135.183 Base-Backbone interact. energy: 0.283 local terms energy: -191.990066 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -27.362 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -342.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.601272 (E_RNA) where: Base-Base interactions energy: -201.524 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.508 local terms energy: -140.569040 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -254.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339238 (E_RNA) where: Base-Base interactions energy: -111.506 where: short stacking energy: -77.868 Base-Backbone interact. energy: -1.339 local terms energy: -141.494075 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -222.844392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.844392 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -49.686 Base-Backbone interact. energy: -0.606 local terms energy: -163.239627 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -841.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.568516 (E_RNA) where: Base-Base interactions energy: -562.604 where: short stacking energy: -267.501 Base-Backbone interact. energy: -1.389 local terms energy: -277.575155 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -803.403666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.403666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.403666 (E_RNA) where: Base-Base interactions energy: -550.005 where: short stacking energy: -227.191 Base-Backbone interact. energy: -2.226 local terms energy: -251.173177 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -700.489875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.489875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.489875 (E_RNA) where: Base-Base interactions energy: -463.151 where: short stacking energy: -202.023 Base-Backbone interact. energy: -1.614 local terms energy: -235.724349 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -679.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.346833 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -202.713 Base-Backbone interact. energy: -1.099 local terms energy: -230.326119 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -647.237148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.237148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.237148 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.902 local terms energy: -212.511342 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -31.946 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -526.827474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827474 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.472 local terms energy: -205.354375 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -367.556878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.556878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556878 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.634 local terms energy: -165.823798 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -10.551 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -338.727779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.727779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.727779 (E_RNA) where: Base-Base interactions energy: -184.952 where: short stacking energy: -98.036 Base-Backbone interact. energy: -1.050 local terms energy: -152.725158 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -9.292 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: 46 Temperature: 1.300000 Total energy: -267.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.094026 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -74.736 Base-Backbone interact. energy: 0.280 local terms energy: -138.399038 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -212.581336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.581336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.581336 (E_RNA) where: Base-Base interactions energy: -80.852 where: short stacking energy: -79.847 Base-Backbone interact. energy: 0.385 local terms energy: -132.114693 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -3.797 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -838.669199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.669199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.669199 (E_RNA) where: Base-Base interactions energy: -580.965 where: short stacking energy: -254.096 Base-Backbone interact. energy: 0.786 local terms energy: -258.490999 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -801.532882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.532882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.532882 (E_RNA) where: Base-Base interactions energy: -549.918 where: short stacking energy: -205.917 Base-Backbone interact. energy: 0.128 local terms energy: -251.743475 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -751.945873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.945873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.945873 (E_RNA) where: Base-Base interactions energy: -494.077 where: short stacking energy: -231.065 Base-Backbone interact. energy: -2.054 local terms energy: -255.815497 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -73.434 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -650.179005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.179005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.179005 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -190.383 Base-Backbone interact. energy: -0.794 local terms energy: -228.118142 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -25.816 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -627.390807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.390807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.390807 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -177.736 Base-Backbone interact. energy: -2.037 local terms energy: -207.842078 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -579.312846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312846 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.567 local terms energy: -207.707196 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -390.848562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.848562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.848562 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -122.490 Base-Backbone interact. energy: -1.621 local terms energy: -173.258773 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -8.571 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -361.731682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.731682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.731682 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -114.867 Base-Backbone interact. energy: 0.037 local terms energy: -160.197947 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -296.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.614064 (E_RNA) where: Base-Base interactions energy: -137.023 where: short stacking energy: -81.885 Base-Backbone interact. energy: -1.454 local terms energy: -158.137460 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -216.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.626323 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -66.045 Base-Backbone interact. energy: 0.953 local terms energy: -146.409961 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -840.665272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.665272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.665272 (E_RNA) where: Base-Base interactions energy: -556.633 where: short stacking energy: -262.339 Base-Backbone interact. energy: -1.444 local terms energy: -282.588021 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -811.687307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.687307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.687307 (E_RNA) where: Base-Base interactions energy: -565.434 where: short stacking energy: -214.687 Base-Backbone interact. energy: -0.883 local terms energy: -245.370834 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -759.771056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.771056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.771056 (E_RNA) where: Base-Base interactions energy: -499.756 where: short stacking energy: -225.309 Base-Backbone interact. energy: 0.503 local terms energy: -260.517810 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -644.174784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.174784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.174784 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -186.570 Base-Backbone interact. energy: 4.454 local terms energy: -227.712300 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -635.821570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.821570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.821570 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -190.679 Base-Backbone interact. energy: -1.434 local terms energy: -220.757138 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -57.970 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: 48 Temperature: 1.150000 Total energy: -563.885749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885749 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -168.595 Base-Backbone interact. energy: -1.253 local terms energy: -211.829809 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -397.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.436091 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -118.410 Base-Backbone interact. energy: -1.312 local terms energy: -180.454438 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -354.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.883434 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.424 local terms energy: -164.313534 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -301.354518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.354518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.354518 (E_RNA) where: Base-Base interactions energy: -141.150 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.542 local terms energy: -159.662455 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -213.965205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.965205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.965205 (E_RNA) where: Base-Base interactions energy: -74.206 where: short stacking energy: -60.633 Base-Backbone interact. energy: -1.695 local terms energy: -138.064372 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -852.321552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.321552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.321552 (E_RNA) where: Base-Base interactions energy: -578.846 where: short stacking energy: -277.738 Base-Backbone interact. energy: -2.213 local terms energy: -271.263045 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -81.997 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -811.832256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.832256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.832256 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -239.637 Base-Backbone interact. energy: 0.008 local terms energy: -253.981440 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -743.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.598681 (E_RNA) where: Base-Base interactions energy: -491.058 where: short stacking energy: -219.612 Base-Backbone interact. energy: 0.125 local terms energy: -252.665222 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -642.496464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.496464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.496464 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -198.342 Base-Backbone interact. energy: -0.667 local terms energy: -230.704829 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -652.312040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.312040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.312040 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -186.549 Base-Backbone interact. energy: -1.361 local terms energy: -240.205200 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -566.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406741 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.109 local terms energy: -204.342478 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -450.692945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.692945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.692945 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -138.535 Base-Backbone interact. energy: -1.296 local terms energy: -185.502370 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -20.362 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -314.357678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.357678 (E_RNA) where: Base-Base interactions energy: -150.065 where: short stacking energy: -107.566 Base-Backbone interact. energy: 2.130 local terms energy: -166.423084 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.097 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -327.549154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.549154 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -90.876 Base-Backbone interact. energy: -2.044 local terms energy: -158.561672 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -207.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781835 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -67.437 Base-Backbone interact. energy: -0.682 local terms energy: -117.585723 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: 5.387 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -841.859451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.859451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.859451 (E_RNA) where: Base-Base interactions energy: -577.516 where: short stacking energy: -265.290 Base-Backbone interact. energy: -1.021 local terms energy: -263.321947 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -76.066 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: 50 Temperature: 0.950000 Total energy: -814.665960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.665960 (E_RNA) where: Base-Base interactions energy: -555.290 where: short stacking energy: -233.987 Base-Backbone interact. energy: -2.316 local terms energy: -257.059775 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -70.044 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -746.207509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.207509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.207509 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -218.473 Base-Backbone interact. energy: -2.892 local terms energy: -245.086008 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -63.155 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -657.698741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.698741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.698741 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.419 local terms energy: -227.578676 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -634.173944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.173944 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -182.945 Base-Backbone interact. energy: -0.989 local terms energy: -216.961393 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -595.514118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514118 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -186.729 Base-Backbone interact. energy: -0.448 local terms energy: -218.423116 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.183234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.183234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.183234 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.516 local terms energy: -198.545726 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -318.820734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.820734 (E_RNA) where: Base-Base interactions energy: -172.290 where: short stacking energy: -85.703 Base-Backbone interact. energy: 0.170 local terms energy: -146.700731 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: 4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -330.251913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.251913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.251913 (E_RNA) where: Base-Base interactions energy: -189.442 where: short stacking energy: -103.578 Base-Backbone interact. energy: -1.144 local terms energy: -139.666414 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -254.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166664 (E_RNA) where: Base-Base interactions energy: -103.424 where: short stacking energy: -77.537 Base-Backbone interact. energy: -1.136 local terms energy: -149.606644 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: 5.022 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -843.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.859231 (E_RNA) where: Base-Base interactions energy: -555.131 where: short stacking energy: -268.676 Base-Backbone interact. energy: -0.285 local terms energy: -288.442840 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -767.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.166673 (E_RNA) where: Base-Base interactions energy: -510.295 where: short stacking energy: -242.006 Base-Backbone interact. energy: -1.833 local terms energy: -255.038728 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -776.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.702739 (E_RNA) where: Base-Base interactions energy: -521.027 where: short stacking energy: -201.308 Base-Backbone interact. energy: 0.727 local terms energy: -256.402811 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -647.003631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.003631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.003631 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -176.643 Base-Backbone interact. energy: 2.221 local terms energy: -204.468254 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -647.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.713630 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -180.990 Base-Backbone interact. energy: -1.109 local terms energy: -204.376804 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -567.236719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236719 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -167.748 Base-Backbone interact. energy: -1.002 local terms energy: -201.514437 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -470.872205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.872205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872205 (E_RNA) where: Base-Base interactions energy: -275.471 where: short stacking energy: -140.240 Base-Backbone interact. energy: 0.363 local terms energy: -195.764885 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -417.287862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.287862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.287862 (E_RNA) where: Base-Base interactions energy: -238.630 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.286 local terms energy: -178.371957 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -343.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.398472 (E_RNA) where: Base-Base interactions energy: -197.826 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.990 local terms energy: -144.583029 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -255.768593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.768593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.768593 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.639 local terms energy: -156.344655 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -838.223252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.223252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.223252 (E_RNA) where: Base-Base interactions energy: -554.884 where: short stacking energy: -262.705 Base-Backbone interact. energy: -0.358 local terms energy: -282.981687 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -80.470 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -759.265887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.265887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.265887 (E_RNA) where: Base-Base interactions energy: -498.887 where: short stacking energy: -233.416 Base-Backbone interact. energy: -3.214 local terms energy: -257.165515 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -66.904 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -802.719310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.719310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.719310 (E_RNA) where: Base-Base interactions energy: -538.989 where: short stacking energy: -223.259 Base-Backbone interact. energy: 0.043 local terms energy: -263.773289 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -680.620951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.620951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.620951 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -196.409 Base-Backbone interact. energy: 0.719 local terms energy: -232.369078 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -51.874 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -602.377959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377959 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -165.246 Base-Backbone interact. energy: -2.641 local terms energy: -210.900195 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.259238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.259238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259238 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.469 local terms energy: -199.349162 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -46.616 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -420.188119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.188119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.188119 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.616 local terms energy: -179.818866 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -409.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.705448 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -123.876 Base-Backbone interact. energy: 1.645 local terms energy: -169.175989 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -17.352 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -315.271831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.271831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.271831 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.589 local terms energy: -158.788469 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -3.534 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: 52 Temperature: 1.350000 Total energy: -267.039430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.039430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.039430 (E_RNA) where: Base-Base interactions energy: -135.123 where: short stacking energy: -87.068 Base-Backbone interact. energy: -1.436 local terms energy: -130.480027 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -5.724 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -833.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.463072 (E_RNA) where: Base-Base interactions energy: -568.808 where: short stacking energy: -255.078 Base-Backbone interact. energy: -1.338 local terms energy: -263.317524 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -772.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.826512 (E_RNA) where: Base-Base interactions energy: -521.738 where: short stacking energy: -225.992 Base-Backbone interact. energy: -1.390 local terms energy: -249.699061 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -791.853236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.853236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.853236 (E_RNA) where: Base-Base interactions energy: -541.194 where: short stacking energy: -231.957 Base-Backbone interact. energy: 0.380 local terms energy: -251.038920 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -662.735622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.735622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.735622 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -203.336 Base-Backbone interact. energy: -2.293 local terms energy: -233.916138 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -674.985338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.985338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985338 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -198.329 Base-Backbone interact. energy: -1.589 local terms energy: -205.068229 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -524.595091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595091 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.667 local terms energy: -209.275163 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -38.277 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -378.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211972 (E_RNA) where: Base-Base interactions energy: -219.095 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.739 local terms energy: -158.378420 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -423.969155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.969155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.969155 (E_RNA) where: Base-Base interactions energy: -225.154 where: short stacking energy: -121.767 Base-Backbone interact. energy: -1.384 local terms energy: -197.431508 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -336.802195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.802195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.802195 (E_RNA) where: Base-Base interactions energy: -179.636 where: short stacking energy: -90.387 Base-Backbone interact. energy: 5.650 local terms energy: -162.816672 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -10.314 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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -287.994605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.994605 (E_RNA) where: Base-Base interactions energy: -161.692 where: short stacking energy: -87.638 Base-Backbone interact. energy: 1.130 local terms energy: -127.432207 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -825.484654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.484654 (E_RNA) where: Base-Base interactions energy: -556.820 where: short stacking energy: -270.208 Base-Backbone interact. energy: -5.413 local terms energy: -263.252044 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -81.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -782.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.238700 (E_RNA) where: Base-Base interactions energy: -520.074 where: short stacking energy: -240.108 Base-Backbone interact. energy: -1.332 local terms energy: -260.833144 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -68.950 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -836.617497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.617497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.617497 (E_RNA) where: Base-Base interactions energy: -587.597 where: short stacking energy: -239.096 Base-Backbone interact. energy: -1.980 local terms energy: -247.039623 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -665.048249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048249 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -195.391 Base-Backbone interact. energy: -2.340 local terms energy: -219.952430 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -694.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.033930 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -201.880 Base-Backbone interact. energy: -1.492 local terms energy: -229.067292 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -551.764000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764000 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -173.011 Base-Backbone interact. energy: 4.230 local terms energy: -199.389114 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -30.687 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -421.016503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.016503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.016503 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -133.574 Base-Backbone interact. energy: 0.304 local terms energy: -179.673254 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -354.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.521957 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -118.303 Base-Backbone interact. energy: 1.645 local terms energy: -160.099459 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -7.397 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -311.507991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.507991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.507991 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -91.256 Base-Backbone interact. energy: 1.860 local terms energy: -151.520179 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -216.895612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895612 (E_RNA) where: Base-Base interactions energy: -71.921 where: short stacking energy: -66.593 Base-Backbone interact. energy: 1.174 local terms energy: -146.148616 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -836.879715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.879715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.879715 (E_RNA) where: Base-Base interactions energy: -561.763 where: short stacking energy: -274.104 Base-Backbone interact. energy: 0.118 local terms energy: -275.234762 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -826.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.136101 (E_RNA) where: Base-Base interactions energy: -567.670 where: short stacking energy: -242.027 Base-Backbone interact. energy: -1.786 local terms energy: -256.680026 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -767.062165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.062165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.062165 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -229.017 Base-Backbone interact. energy: -1.421 local terms energy: -245.780013 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -63.428 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -709.712709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.712709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.712709 (E_RNA) where: Base-Base interactions energy: -465.065 where: short stacking energy: -200.925 Base-Backbone interact. energy: -2.532 local terms energy: -242.115792 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -44.927 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -632.928356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.928356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.928356 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.448 local terms energy: -199.078197 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -541.603389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.603389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.603389 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -153.453 Base-Backbone interact. energy: 0.458 local terms energy: -224.759273 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -438.955047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955047 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.670 local terms energy: -170.775200 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -23.072 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -337.132226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132226 (E_RNA) where: Base-Base interactions energy: -174.792 where: short stacking energy: -101.572 Base-Backbone interact. energy: 1.696 local terms energy: -164.036270 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -309.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.813876 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -74.570 Base-Backbone interact. energy: 0.757 local terms energy: -167.099455 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -222.234968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.234968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.234968 (E_RNA) where: Base-Base interactions energy: -91.289 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.529 local terms energy: -130.416535 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -846.434887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.434887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.434887 (E_RNA) where: Base-Base interactions energy: -565.609 where: short stacking energy: -275.490 Base-Backbone interact. energy: -0.475 local terms energy: -280.351305 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -835.399560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.399560 (E_RNA) where: Base-Base interactions energy: -569.503 where: short stacking energy: -234.322 Base-Backbone interact. energy: 0.594 local terms energy: -266.490948 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -71.338 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -752.088155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.088155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.088155 (E_RNA) where: Base-Base interactions energy: -499.705 where: short stacking energy: -230.405 Base-Backbone interact. energy: -0.828 local terms energy: -251.555359 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -703.700292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.700292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.700292 (E_RNA) where: Base-Base interactions energy: -473.420 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.793 local terms energy: -229.487697 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -643.002676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.002676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002676 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -189.511 Base-Backbone interact. energy: 0.906 local terms energy: -218.155734 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -524.834402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.834402 (E_RNA) where: Base-Base interactions energy: -320.304 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.957 local terms energy: -203.573294 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -24.522 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -444.132779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.132779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.132779 (E_RNA) where: Base-Base interactions energy: -273.877 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.859 local terms energy: -169.396787 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -344.257941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257941 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.554 local terms energy: -154.068048 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -318.233298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.233298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.233298 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.812 local terms energy: -155.408422 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -209.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349296 (E_RNA) where: Base-Base interactions energy: -67.736 where: short stacking energy: -63.265 Base-Backbone interact. energy: 1.248 local terms energy: -142.860401 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -854.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.859031 (E_RNA) where: Base-Base interactions energy: -566.361 where: short stacking energy: -281.112 Base-Backbone interact. energy: -2.953 local terms energy: -285.545214 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -83.154 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -831.157509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.157509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.157509 (E_RNA) where: Base-Base interactions energy: -573.651 where: short stacking energy: -230.884 Base-Backbone interact. energy: -1.414 local terms energy: -256.092099 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -751.635729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.635729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.635729 (E_RNA) where: Base-Base interactions energy: -496.275 where: short stacking energy: -228.568 Base-Backbone interact. energy: -2.085 local terms energy: -253.275059 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -65.274 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -712.111239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.111239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.111239 (E_RNA) where: Base-Base interactions energy: -484.352 where: short stacking energy: -202.500 Base-Backbone interact. energy: -1.777 local terms energy: -225.982456 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -625.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.689133 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.644 local terms energy: -226.680330 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -519.582770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.582770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582770 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -165.821 Base-Backbone interact. energy: 1.471 local terms energy: -188.781050 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -439.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.304123 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -109.364 Base-Backbone interact. energy: -1.092 local terms energy: -175.672373 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -358.349371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.349371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.349371 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -118.551 Base-Backbone interact. energy: 1.152 local terms energy: -170.999832 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -19.793 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -317.802607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.802607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.802607 (E_RNA) where: Base-Base interactions energy: -164.743 where: short stacking energy: -104.052 Base-Backbone interact. energy: 0.339 local terms energy: -153.397876 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -11.039 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -226.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.644925 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -77.289 Base-Backbone interact. energy: 2.641 local terms energy: -143.244044 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: 6.411 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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -847.346371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.346371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.346371 (E_RNA) where: Base-Base interactions energy: -589.151 where: short stacking energy: -234.031 Base-Backbone interact. energy: -1.908 local terms energy: -256.287288 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -821.695683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.695683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.695683 (E_RNA) where: Base-Base interactions energy: -545.809 where: short stacking energy: -255.358 Base-Backbone interact. energy: -0.568 local terms energy: -275.317824 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -80.321 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: 58 Temperature: 1.000000 Total energy: -736.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.205798 (E_RNA) where: Base-Base interactions energy: -501.831 where: short stacking energy: -212.412 Base-Backbone interact. energy: -1.061 local terms energy: -233.313444 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -53.002 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -686.117439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.117439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.117439 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -197.861 Base-Backbone interact. energy: 1.023 local terms energy: -239.676957 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -633.074873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.074873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.074873 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -174.566 Base-Backbone interact. energy: 2.297 local terms energy: -226.539977 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.313707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313707 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -158.789 Base-Backbone interact. energy: -1.282 local terms energy: -198.847532 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -449.010740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.010740 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -120.212 Base-Backbone interact. energy: 0.616 local terms energy: -186.172894 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -23.822 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: 58 Temperature: 1.250000 Total energy: -365.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198591 (E_RNA) where: Base-Base interactions energy: -190.960 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.651 local terms energy: -173.586977 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -314.688480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.688480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.688480 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -79.992 Base-Backbone interact. energy: -1.036 local terms energy: -160.849057 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -205.290131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.290131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.290131 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.275 local terms energy: -130.858236 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: 14.710 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: 59 Temperature: 0.900000 Total energy: -864.828957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.828957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.828957 (E_RNA) where: Base-Base interactions energy: -609.696 where: short stacking energy: -248.339 Base-Backbone interact. energy: -2.095 local terms energy: -253.038051 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -67.951 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -815.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.915093 (E_RNA) where: Base-Base interactions energy: -539.997 where: short stacking energy: -270.403 Base-Backbone interact. energy: -1.507 local terms energy: -274.410425 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -709.915853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.915853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.915853 (E_RNA) where: Base-Base interactions energy: -484.768 where: short stacking energy: -205.679 Base-Backbone interact. energy: -1.793 local terms energy: -223.354769 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -699.620026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.620026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.620026 (E_RNA) where: Base-Base interactions energy: -454.522 where: short stacking energy: -201.707 Base-Backbone interact. energy: -1.888 local terms energy: -243.209684 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -635.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.776762 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -198.857 Base-Backbone interact. energy: 1.254 local terms energy: -244.371113 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -457.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050316 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.642 local terms energy: -193.953750 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -26.973 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -467.943405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.943405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.943405 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.163 local terms energy: -205.950543 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -43.102 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -332.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.393249 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -92.303 Base-Backbone interact. energy: -1.065 local terms energy: -148.828403 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -1.329 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -360.640215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.640215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.640215 (E_RNA) where: Base-Base interactions energy: -199.811 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.615 local terms energy: -160.214086 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -233.000485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000485 (E_RNA) where: Base-Base interactions energy: -107.368 where: short stacking energy: -63.774 Base-Backbone interact. energy: 0.412 local terms energy: -126.044793 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -873.007755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.007755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.007755 (E_RNA) where: Base-Base interactions energy: -599.996 where: short stacking energy: -234.862 Base-Backbone interact. energy: -2.077 local terms energy: -270.934881 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -821.319471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.319471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.319471 (E_RNA) where: Base-Base interactions energy: -544.923 where: short stacking energy: -268.241 Base-Backbone interact. energy: -1.216 local terms energy: -275.180624 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -747.671933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.671933 (E_RNA) where: Base-Base interactions energy: -515.656 where: short stacking energy: -233.676 Base-Backbone interact. energy: -1.117 local terms energy: -230.898627 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -61.738 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -699.666824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.666824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.666824 (E_RNA) where: Base-Base interactions energy: -473.425 where: short stacking energy: -179.378 Base-Backbone interact. energy: -1.748 local terms energy: -224.493258 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -33.236 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -615.686344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.686344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.686344 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.664 local terms energy: -228.255710 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -28.852 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -470.280505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280505 (E_RNA) where: Base-Base interactions energy: -271.987 where: short stacking energy: -131.994 Base-Backbone interact. energy: -1.720 local terms energy: -196.574383 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -497.207365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207365 (E_RNA) where: Base-Base interactions energy: -304.007 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.648 local terms energy: -192.553057 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -332.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026548 (E_RNA) where: Base-Base interactions energy: -167.936 where: short stacking energy: -82.894 Base-Backbone interact. energy: -1.344 local terms energy: -162.746308 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -226.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.798451 (E_RNA) where: Base-Base interactions energy: -89.020 where: short stacking energy: -82.190 Base-Backbone interact. energy: 0.816 local terms energy: -138.594753 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -316.499383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.499383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.499383 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -101.164 Base-Backbone interact. energy: 0.493 local terms energy: -141.871066 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -1.248 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -855.616049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.616049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.616049 (E_RNA) where: Base-Base interactions energy: -579.742 where: short stacking energy: -229.408 Base-Backbone interact. energy: -2.841 local terms energy: -273.032786 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -813.724538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.724538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.724538 (E_RNA) where: Base-Base interactions energy: -555.144 where: short stacking energy: -255.070 Base-Backbone interact. energy: -0.597 local terms energy: -257.982844 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -743.487214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.487214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.487214 (E_RNA) where: Base-Base interactions energy: -506.136 where: short stacking energy: -231.526 Base-Backbone interact. energy: -1.566 local terms energy: -235.786078 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -685.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.391831 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -166.831 Base-Backbone interact. energy: -1.576 local terms energy: -210.577877 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -621.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319121 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -204.355 Base-Backbone interact. energy: -1.140 local terms energy: -211.581531 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -50.284 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: 61 Temperature: 1.150000 Total energy: -469.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.301483 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -156.045 Base-Backbone interact. energy: 0.019 local terms energy: -192.005342 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -27.978 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.679285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.679285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679285 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -148.634 Base-Backbone interact. energy: 4.381 local terms energy: -190.425562 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -362.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.303256 (E_RNA) where: Base-Base interactions energy: -188.308 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.944 local terms energy: -173.051394 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -18.508 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -243.152184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152184 (E_RNA) where: Base-Base interactions energy: -75.401 where: short stacking energy: -57.709 Base-Backbone interact. energy: -0.803 local terms energy: -166.948285 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -5.740 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -307.801587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801587 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.196 local terms energy: -123.730711 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -850.556557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.556557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.556557 (E_RNA) where: Base-Base interactions energy: -573.148 where: short stacking energy: -237.389 Base-Backbone interact. energy: 0.189 local terms energy: -277.597833 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -812.191107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.191107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.191107 (E_RNA) where: Base-Base interactions energy: -552.202 where: short stacking energy: -272.206 Base-Backbone interact. energy: 0.079 local terms energy: -260.067533 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -742.803276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.803276 (E_RNA) where: Base-Base interactions energy: -508.599 where: short stacking energy: -234.644 Base-Backbone interact. energy: -2.014 local terms energy: -232.190107 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -683.628461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.628461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.628461 (E_RNA) where: Base-Base interactions energy: -464.435 where: short stacking energy: -185.075 Base-Backbone interact. energy: -0.260 local terms energy: -218.933270 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -628.872028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.872028 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -198.733 Base-Backbone interact. energy: -1.163 local terms energy: -228.079536 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -487.202918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.202918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202918 (E_RNA) where: Base-Base interactions energy: -284.715 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.404 local terms energy: -202.083670 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -28.965 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -519.716871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716871 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -153.494 Base-Backbone interact. energy: -1.603 local terms energy: -186.338352 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -323.122504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.122504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.122504 (E_RNA) where: Base-Base interactions energy: -174.442 where: short stacking energy: -105.741 Base-Backbone interact. energy: 0.739 local terms energy: -149.420175 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -331.761683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761683 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -101.577 Base-Backbone interact. energy: 0.041 local terms energy: -152.557159 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -3.547 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -225.708848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.708848 (E_RNA) where: Base-Base interactions energy: -97.828 where: short stacking energy: -77.135 Base-Backbone interact. energy: 0.436 local terms energy: -128.316706 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -861.011363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.011363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.011363 (E_RNA) where: Base-Base interactions energy: -581.289 where: short stacking energy: -241.992 Base-Backbone interact. energy: -0.601 local terms energy: -279.121217 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -70.087 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -785.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.723335 (E_RNA) where: Base-Base interactions energy: -531.729 where: short stacking energy: -246.868 Base-Backbone interact. energy: -0.461 local terms energy: -253.533176 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -77.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -717.167505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.167505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.167505 (E_RNA) where: Base-Base interactions energy: -485.395 where: short stacking energy: -215.495 Base-Backbone interact. energy: -1.165 local terms energy: -230.607782 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -53.911 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: 63 Temperature: 1.050000 Total energy: -719.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.910777 (E_RNA) where: Base-Base interactions energy: -490.565 where: short stacking energy: -198.821 Base-Backbone interact. energy: -1.292 local terms energy: -228.054259 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -623.509465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.509465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.509465 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -176.721 Base-Backbone interact. energy: -1.803 local terms energy: -214.334684 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -34.636 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -546.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978146 (E_RNA) where: Base-Base interactions energy: -333.142 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.739 local terms energy: -213.097119 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -35.334 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -431.083775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.083775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083775 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -116.397 Base-Backbone interact. energy: 1.074 local terms energy: -188.905525 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -371.043359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.043359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043359 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.074 local terms energy: -174.755175 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -325.325788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.325788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325788 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -98.720 Base-Backbone interact. energy: 0.074 local terms energy: -149.284312 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -8.969 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -224.295783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.295783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.295783 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.258 local terms energy: -147.751873 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -851.220875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.220875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.220875 (E_RNA) where: Base-Base interactions energy: -595.223 where: short stacking energy: -235.900 Base-Backbone interact. energy: -1.599 local terms energy: -254.399032 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -832.614440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.614440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.614440 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -253.196 Base-Backbone interact. energy: -0.651 local terms energy: -279.776366 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -727.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.560061 (E_RNA) where: Base-Base interactions energy: -499.149 where: short stacking energy: -238.702 Base-Backbone interact. energy: 2.751 local terms energy: -231.161880 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -24.747 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -705.487271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.487271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.487271 (E_RNA) where: Base-Base interactions energy: -466.611 where: short stacking energy: -208.542 Base-Backbone interact. energy: -1.845 local terms energy: -237.031620 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -644.589183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.589183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.589183 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -211.929 Base-Backbone interact. energy: -1.506 local terms energy: -222.562262 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -551.873631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873631 (E_RNA) where: Base-Base interactions energy: -346.281 where: short stacking energy: -169.207 Base-Backbone interact. energy: -1.083 local terms energy: -204.509428 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -33.025 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -446.428217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.428217 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.919 local terms energy: -179.174989 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -355.453353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453353 (E_RNA) where: Base-Base interactions energy: -191.811 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.198 local terms energy: -163.444069 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -330.907340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.907340 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.499 local terms energy: -144.022426 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -238.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.931569 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.825 local terms energy: -144.407117 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -7.776 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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -857.619218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.619218 (E_RNA) where: Base-Base interactions energy: -592.684 where: short stacking energy: -246.915 Base-Backbone interact. energy: -1.884 local terms energy: -263.050956 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -75.076 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -806.869197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.869197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.869197 (E_RNA) where: Base-Base interactions energy: -534.948 where: short stacking energy: -250.851 Base-Backbone interact. energy: -0.238 local terms energy: -271.682476 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -73.986 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -739.480286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.480286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.480286 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -217.206 Base-Backbone interact. energy: 0.587 local terms energy: -242.907178 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -56.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -700.042093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.042093 (E_RNA) where: Base-Base interactions energy: -472.330 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.243 local terms energy: -227.469037 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -609.360898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360898 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -182.419 Base-Backbone interact. energy: -1.085 local terms energy: -196.085583 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -549.671100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671100 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.002 local terms energy: -212.983857 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -39.377 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -424.409324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.409324 (E_RNA) where: Base-Base interactions energy: -255.435 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.938 local terms energy: -168.036866 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -26.729 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -359.218887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.218887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.218887 (E_RNA) where: Base-Base interactions energy: -198.889 where: short stacking energy: -114.349 Base-Backbone interact. energy: -1.925 local terms energy: -158.404506 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -332.596738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.596738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.596738 (E_RNA) where: Base-Base interactions energy: -163.002 where: short stacking energy: -98.242 Base-Backbone interact. energy: 0.924 local terms energy: -170.518660 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -234.758550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.758550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.758550 (E_RNA) where: Base-Base interactions energy: -76.380 where: short stacking energy: -67.798 Base-Backbone interact. energy: 0.307 local terms energy: -158.685788 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -7.745 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: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -874.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.641478 (E_RNA) where: Base-Base interactions energy: -606.249 where: short stacking energy: -245.472 Base-Backbone interact. energy: -2.517 local terms energy: -265.875936 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -793.464176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.464176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.464176 (E_RNA) where: Base-Base interactions energy: -530.129 where: short stacking energy: -239.277 Base-Backbone interact. energy: -0.579 local terms energy: -262.756788 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -720.351915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.351915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.351915 (E_RNA) where: Base-Base interactions energy: -476.352 where: short stacking energy: -211.350 Base-Backbone interact. energy: -0.726 local terms energy: -243.273701 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -61.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -689.976433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.976433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.976433 (E_RNA) where: Base-Base interactions energy: -459.981 where: short stacking energy: -195.028 Base-Backbone interact. energy: -4.843 local terms energy: -225.151760 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -56.446 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -654.062433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.062433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.062433 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -191.039 Base-Backbone interact. energy: 2.811 local terms energy: -224.605765 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -587.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728084 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -167.713 Base-Backbone interact. energy: 2.346 local terms energy: -205.263386 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -438.108012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.108012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.108012 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -122.821 Base-Backbone interact. energy: 2.059 local terms energy: -191.816830 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -343.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.399228 (E_RNA) where: Base-Base interactions energy: -163.980 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.916 local terms energy: -178.504003 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -12.542 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -315.530129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530129 (E_RNA) where: Base-Base interactions energy: -154.105 where: short stacking energy: -83.439 Base-Backbone interact. energy: 1.910 local terms energy: -163.334705 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -233.291885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291885 (E_RNA) where: Base-Base interactions energy: -90.442 where: short stacking energy: -67.074 Base-Backbone interact. energy: -1.433 local terms energy: -141.417379 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: 2.609 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: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -853.579566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.579566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.579566 (E_RNA) where: Base-Base interactions energy: -600.260 where: short stacking energy: -241.972 Base-Backbone interact. energy: -1.402 local terms energy: -251.917672 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -71.218 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -789.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799840 (E_RNA) where: Base-Base interactions energy: -537.285 where: short stacking energy: -258.653 Base-Backbone interact. energy: -0.444 local terms energy: -252.070767 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -723.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.614301 (E_RNA) where: Base-Base interactions energy: -475.185 where: short stacking energy: -225.876 Base-Backbone interact. energy: -0.511 local terms energy: -247.918714 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -69.255 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -672.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.537990 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -209.456 Base-Backbone interact. energy: 2.779 local terms energy: -224.816788 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -644.451056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.451056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.451056 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.733 Base-Backbone interact. energy: 0.084 local terms energy: -216.300105 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -588.339715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339715 (E_RNA) where: Base-Base interactions energy: -376.744 where: short stacking energy: -183.263 Base-Backbone interact. energy: -1.630 local terms energy: -209.965203 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -430.765358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.765358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.765358 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -133.189 Base-Backbone interact. energy: 2.757 local terms energy: -169.019879 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -22.998 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -353.932343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.932343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.932343 (E_RNA) where: Base-Base interactions energy: -184.134 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.309 local terms energy: -169.489183 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -311.374615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.374615 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -94.132 Base-Backbone interact. energy: 0.444 local terms energy: -149.743251 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -224.346596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.346596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.346596 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -57.632 Base-Backbone interact. energy: -0.827 local terms energy: -135.060381 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 9.337 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: 68 Temperature: 0.900000 Total energy: -860.223916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.223916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.223916 (E_RNA) where: Base-Base interactions energy: -599.507 where: short stacking energy: -236.322 Base-Backbone interact. energy: -2.852 local terms energy: -257.864651 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -804.431314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.431314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.431314 (E_RNA) where: Base-Base interactions energy: -540.034 where: short stacking energy: -253.906 Base-Backbone interact. energy: -1.078 local terms energy: -263.319272 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -703.757786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.757786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.757786 (E_RNA) where: Base-Base interactions energy: -473.622 where: short stacking energy: -203.853 Base-Backbone interact. energy: -1.550 local terms energy: -228.585264 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -707.170683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.170683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.170683 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -214.304 Base-Backbone interact. energy: -1.764 local terms energy: -219.124515 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -58.390 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -662.320482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.320482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.320482 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -180.423 Base-Backbone interact. energy: -1.569 local terms energy: -234.789305 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -45.298 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -576.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950427 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -152.510 Base-Backbone interact. energy: -1.455 local terms energy: -217.126407 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -29.462 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -452.453431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453431 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -137.139 Base-Backbone interact. energy: -1.954 local terms energy: -207.497843 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -332.868520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.868520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.868520 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.187 local terms energy: -152.014714 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -327.707023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.707023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.707023 (E_RNA) where: Base-Base interactions energy: -152.860 where: short stacking energy: -93.072 Base-Backbone interact. energy: 0.824 local terms energy: -175.671851 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -248.580722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.580722 (E_RNA) where: Base-Base interactions energy: -110.307 where: short stacking energy: -68.620 Base-Backbone interact. energy: -2.012 local terms energy: -136.262432 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -6.206 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -849.812456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.812456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.812456 (E_RNA) where: Base-Base interactions energy: -583.964 where: short stacking energy: -239.041 Base-Backbone interact. energy: -3.155 local terms energy: -262.693733 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -71.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -825.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.039312 (E_RNA) where: Base-Base interactions energy: -554.328 where: short stacking energy: -270.011 Base-Backbone interact. energy: -1.810 local terms energy: -268.901365 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -687.385211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.385211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.385211 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -199.880 Base-Backbone interact. energy: 0.441 local terms energy: -226.805554 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -710.348718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.348718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.348718 (E_RNA) where: Base-Base interactions energy: -472.898 where: short stacking energy: -207.194 Base-Backbone interact. energy: -0.141 local terms energy: -237.310178 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -639.486563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.486563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486563 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.719 local terms energy: -217.836619 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -56.841 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -617.812924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.812924 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -195.049 Base-Backbone interact. energy: -0.267 local terms energy: -210.594552 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -53.077 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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -436.102699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.102699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.102699 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.723 local terms energy: -170.780504 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -11.549 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -352.719432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.719432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.719432 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.368 local terms energy: -155.788322 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -23.429 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -325.007731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.007731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007731 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.567 local terms energy: -146.430653 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -215.294986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.294986 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -51.526 Base-Backbone interact. energy: -2.593 local terms energy: -154.428040 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: 8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -853.045930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.045930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.045930 (E_RNA) where: Base-Base interactions energy: -584.300 where: short stacking energy: -229.508 Base-Backbone interact. energy: -1.201 local terms energy: -267.545095 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -72.087 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -809.323914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.323914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.323914 (E_RNA) where: Base-Base interactions energy: -548.534 where: short stacking energy: -253.278 Base-Backbone interact. energy: -1.164 local terms energy: -259.626225 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -718.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.152314 (E_RNA) where: Base-Base interactions energy: -485.242 where: short stacking energy: -201.871 Base-Backbone interact. energy: -1.694 local terms energy: -231.216129 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -653.908362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.908362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.908362 (E_RNA) where: Base-Base interactions energy: -437.096 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.645 local terms energy: -216.168195 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.354 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: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -644.584983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.584983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.584983 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -180.391 Base-Backbone interact. energy: 0.181 local terms energy: -208.686506 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -569.491358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491358 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.375 local terms energy: -215.119934 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -393.576455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.576455 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -115.490 Base-Backbone interact. energy: -0.756 local terms energy: -178.633912 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -431.308576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.308576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.308576 (E_RNA) where: Base-Base interactions energy: -272.575 where: short stacking energy: -123.118 Base-Backbone interact. energy: -1.198 local terms energy: -157.535465 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -15.673 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -323.661928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.661928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.661928 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -107.472 Base-Backbone interact. energy: 0.250 local terms energy: -140.351069 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -217.914695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.914695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.914695 (E_RNA) where: Base-Base interactions energy: -81.499 where: short stacking energy: -72.550 Base-Backbone interact. energy: 2.318 local terms energy: -138.733027 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -855.432082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.432082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.432082 (E_RNA) where: Base-Base interactions energy: -594.475 where: short stacking energy: -250.996 Base-Backbone interact. energy: -2.970 local terms energy: -257.986882 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -817.697449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.697449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.697449 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -258.855 Base-Backbone interact. energy: -1.470 local terms energy: -270.768675 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -78.947 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -714.966290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.966290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966290 (E_RNA) where: Base-Base interactions energy: -473.989 where: short stacking energy: -208.884 Base-Backbone interact. energy: -1.297 local terms energy: -239.679829 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -57.840 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -683.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.410290 (E_RNA) where: Base-Base interactions energy: -465.424 where: short stacking energy: -207.049 Base-Backbone interact. energy: 1.092 local terms energy: -219.078441 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -641.795128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.795128 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -196.548 Base-Backbone interact. energy: 0.181 local terms energy: -219.953531 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -577.675431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675431 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -177.816 Base-Backbone interact. energy: -1.143 local terms energy: -186.112763 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -386.395765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.395765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.395765 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.256 local terms energy: -185.533566 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -367.491514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.491514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.491514 (E_RNA) where: Base-Base interactions energy: -185.271 where: short stacking energy: -99.674 Base-Backbone interact. energy: 1.068 local terms energy: -183.289121 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -15.590 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -357.166493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166493 (E_RNA) where: Base-Base interactions energy: -208.829 where: short stacking energy: -95.590 Base-Backbone interact. energy: 1.023 local terms energy: -149.359633 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -13.034 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -218.611149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611149 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.558 local terms energy: -133.872247 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: 0.464 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -840.752649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.752649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.752649 (E_RNA) where: Base-Base interactions energy: -569.866 where: short stacking energy: -267.810 Base-Backbone interact. energy: -2.034 local terms energy: -268.853177 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -77.740 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -840.624041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.624041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.624041 (E_RNA) where: Base-Base interactions energy: -587.101 where: short stacking energy: -245.201 Base-Backbone interact. energy: -0.347 local terms energy: -253.175792 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -70.148 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: 72 Temperature: 1.000000 Total energy: -721.831118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.831118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.831118 (E_RNA) where: Base-Base interactions energy: -458.143 where: short stacking energy: -196.903 Base-Backbone interact. energy: -1.503 local terms energy: -262.185495 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -664.492430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.492430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.492430 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -176.462 Base-Backbone interact. energy: -3.162 local terms energy: -233.174641 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -649.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.452821 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -178.284 Base-Backbone interact. energy: -1.851 local terms energy: -211.237552 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -566.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685688 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -160.145 Base-Backbone interact. energy: -2.623 local terms energy: -197.331160 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -37.685 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -362.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.414050 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.239 local terms energy: -185.765309 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -20.495 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -352.102604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.102604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.102604 (E_RNA) where: Base-Base interactions energy: -185.800 where: short stacking energy: -99.702 Base-Backbone interact. energy: -1.168 local terms energy: -165.134100 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -369.941669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.941669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.941669 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -112.962 Base-Backbone interact. energy: -1.230 local terms energy: -160.126779 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -218.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092724 (E_RNA) where: Base-Base interactions energy: -96.962 where: short stacking energy: -81.868 Base-Backbone interact. energy: 0.536 local terms energy: -121.666557 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -836.051543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.051543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.051543 (E_RNA) where: Base-Base interactions energy: -573.424 where: short stacking energy: -262.897 Base-Backbone interact. energy: -1.079 local terms energy: -261.548062 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -844.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.709523 (E_RNA) where: Base-Base interactions energy: -586.142 where: short stacking energy: -239.679 Base-Backbone interact. energy: -1.851 local terms energy: -256.717009 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -716.655480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.655480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.655480 (E_RNA) where: Base-Base interactions energy: -482.103 where: short stacking energy: -226.321 Base-Backbone interact. energy: -0.061 local terms energy: -234.491663 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -56.781 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -687.374642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.374642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.374642 (E_RNA) where: Base-Base interactions energy: -466.053 where: short stacking energy: -220.156 Base-Backbone interact. energy: 1.509 local terms energy: -222.830122 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -649.627943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.627943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.627943 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -189.015 Base-Backbone interact. energy: -1.628 local terms energy: -209.905334 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -48.421 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: 73 Temperature: 1.150000 Total energy: -570.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983701 (E_RNA) where: Base-Base interactions energy: -358.160 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.290 local terms energy: -212.532874 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -365.863733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.863733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.863733 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -96.943 Base-Backbone interact. energy: -1.414 local terms energy: -167.250843 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -385.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.319473 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.822 local terms energy: -169.855594 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -14.807 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -346.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937141 (E_RNA) where: Base-Base interactions energy: -188.222 where: short stacking energy: -98.421 Base-Backbone interact. energy: 0.480 local terms energy: -159.194335 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -220.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.774562 (E_RNA) where: Base-Base interactions energy: -81.751 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.223 local terms energy: -138.800259 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -18.021 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -856.013582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.013582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.013582 (E_RNA) where: Base-Base interactions energy: -591.220 where: short stacking energy: -238.194 Base-Backbone interact. energy: -0.718 local terms energy: -264.075777 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -73.358 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -822.604249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.604249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.604249 (E_RNA) where: Base-Base interactions energy: -558.821 where: short stacking energy: -272.423 Base-Backbone interact. energy: -2.081 local terms energy: -261.702213 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -725.054145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.054145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.054145 (E_RNA) where: Base-Base interactions energy: -475.543 where: short stacking energy: -217.974 Base-Backbone interact. energy: 0.254 local terms energy: -249.765590 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -671.219772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.219772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.219772 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -205.560 Base-Backbone interact. energy: -2.678 local terms energy: -225.751434 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -39.776 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: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -612.672338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672338 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -174.332 Base-Backbone interact. energy: 0.088 local terms energy: -200.568536 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -571.980946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980946 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.042 local terms energy: -205.060351 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -47.991 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: 74 Temperature: 1.200000 Total energy: -435.503954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.503954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503954 (E_RNA) where: Base-Base interactions energy: -252.401 where: short stacking energy: -139.075 Base-Backbone interact. energy: 1.587 local terms energy: -184.689689 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -330.742848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.742848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.742848 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.828 local terms energy: -167.237180 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -11.994 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: 74 Temperature: 1.300000 Total energy: -354.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507421 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -94.571 Base-Backbone interact. energy: 1.716 local terms energy: -176.065041 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -20.621 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -222.127851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.127851 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -50.503 Base-Backbone interact. energy: -1.639 local terms energy: -163.068546 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: 2.161 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -848.468459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.468459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.468459 (E_RNA) where: Base-Base interactions energy: -586.817 where: short stacking energy: -235.242 Base-Backbone interact. energy: -1.442 local terms energy: -260.209300 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -70.945 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -807.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.519722 (E_RNA) where: Base-Base interactions energy: -554.368 where: short stacking energy: -252.470 Base-Backbone interact. energy: -1.728 local terms energy: -251.423673 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -74.950 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -739.310753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.310753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.310753 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -236.678 Base-Backbone interact. energy: 0.305 local terms energy: -249.365724 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -655.742430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.742430 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -191.500 Base-Backbone interact. energy: -1.122 local terms energy: -229.102098 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -51.024 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -646.952430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.952430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.952430 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -190.655 Base-Backbone interact. energy: -1.610 local terms energy: -223.959958 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -562.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723589 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.701 local terms energy: -204.278936 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -36.887 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -410.617417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.617417 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -135.939 Base-Backbone interact. energy: -2.797 local terms energy: -180.472060 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -386.507940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507940 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.125 local terms energy: -189.627047 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -314.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.150651 (E_RNA) where: Base-Base interactions energy: -174.203 where: short stacking energy: -98.938 Base-Backbone interact. energy: -1.305 local terms energy: -138.642417 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -205.047008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.047008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.047008 (E_RNA) where: Base-Base interactions energy: -61.475 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.367 local terms energy: -143.205168 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -850.000830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.000830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.000830 (E_RNA) where: Base-Base interactions energy: -570.856 where: short stacking energy: -259.225 Base-Backbone interact. energy: -0.109 local terms energy: -279.036543 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -77.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -824.938687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.938687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.938687 (E_RNA) where: Base-Base interactions energy: -569.099 where: short stacking energy: -223.709 Base-Backbone interact. energy: -1.458 local terms energy: -254.381825 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -739.764012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.764012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.764012 (E_RNA) where: Base-Base interactions energy: -486.645 where: short stacking energy: -236.116 Base-Backbone interact. energy: -0.639 local terms energy: -252.480494 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -669.401878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.401878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.401878 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -168.568 Base-Backbone interact. energy: -1.245 local terms energy: -223.191201 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -629.137336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.137336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.137336 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -189.737 Base-Backbone interact. energy: -1.147 local terms energy: -218.826023 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -624.860074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.860074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.860074 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.411 local terms energy: -212.368521 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -448.502078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.502078 (E_RNA) where: Base-Base interactions energy: -278.021 where: short stacking energy: -131.880 Base-Backbone interact. energy: 1.252 local terms energy: -171.732878 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -351.008039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.008039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.008039 (E_RNA) where: Base-Base interactions energy: -179.488 where: short stacking energy: -104.375 Base-Backbone interact. energy: -1.228 local terms energy: -170.292131 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -324.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.422333 (E_RNA) where: Base-Base interactions energy: -170.140 where: short stacking energy: -104.014 Base-Backbone interact. energy: -1.347 local terms energy: -152.935243 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -4.201 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -212.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.050603 (E_RNA) where: Base-Base interactions energy: -85.954 where: short stacking energy: -59.414 Base-Backbone interact. energy: -1.937 local terms energy: -124.159476 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: 8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -840.958282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.958282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.958282 (E_RNA) where: Base-Base interactions energy: -572.155 where: short stacking energy: -250.737 Base-Backbone interact. energy: -0.772 local terms energy: -268.031253 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -819.770056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.770056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.770056 (E_RNA) where: Base-Base interactions energy: -563.024 where: short stacking energy: -224.449 Base-Backbone interact. energy: -1.996 local terms energy: -254.750263 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -723.844290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.844290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.844290 (E_RNA) where: Base-Base interactions energy: -464.956 where: short stacking energy: -220.895 Base-Backbone interact. energy: -2.495 local terms energy: -256.393349 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -682.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.415165 (E_RNA) where: Base-Base interactions energy: -456.231 where: short stacking energy: -198.973 Base-Backbone interact. energy: -0.904 local terms energy: -225.280122 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -636.444041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.444041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.444041 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -198.860 Base-Backbone interact. energy: 5.679 local terms energy: -225.954817 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -656.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.352410 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -183.306 Base-Backbone interact. energy: -1.212 local terms energy: -223.431062 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -47.991 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: 77 Temperature: 1.200000 Total energy: -536.983973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983973 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -152.491 Base-Backbone interact. energy: -1.113 local terms energy: -187.636158 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -373.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176016 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.746 local terms energy: -146.329297 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -336.928358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.928358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.928358 (E_RNA) where: Base-Base interactions energy: -179.211 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.054 local terms energy: -157.662723 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -8.576 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -228.910313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.910313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.910313 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -60.807 Base-Backbone interact. energy: -1.775 local terms energy: -144.092946 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -860.811490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.811490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.811490 (E_RNA) where: Base-Base interactions energy: -592.953 where: short stacking energy: -268.765 Base-Backbone interact. energy: -0.355 local terms energy: -267.503413 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -74.576 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: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -832.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.408872 (E_RNA) where: Base-Base interactions energy: -577.942 where: short stacking energy: -226.207 Base-Backbone interact. energy: -0.203 local terms energy: -254.263634 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -68.135 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: 78 Temperature: 1.000000 Total energy: -723.436037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.436037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.436037 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -226.773 Base-Backbone interact. energy: 1.091 local terms energy: -239.866854 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -713.008141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.008141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.008141 (E_RNA) where: Base-Base interactions energy: -472.106 where: short stacking energy: -200.005 Base-Backbone interact. energy: -1.364 local terms energy: -239.537283 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -673.945328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.945328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.945328 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -211.197 Base-Backbone interact. energy: -2.380 local terms energy: -218.014524 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -61.714 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -605.952886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952886 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -167.660 Base-Backbone interact. energy: 0.126 local terms energy: -195.411785 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -37.709 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -553.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409398 (E_RNA) where: Base-Base interactions energy: -348.256 where: short stacking energy: -160.231 Base-Backbone interact. energy: -2.351 local terms energy: -202.802638 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -36.524 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -424.827283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.827283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.827283 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -115.753 Base-Backbone interact. energy: -2.062 local terms energy: -154.216799 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -13.445 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -340.152312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.152312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.152312 (E_RNA) where: Base-Base interactions energy: -186.019 where: short stacking energy: -64.174 Base-Backbone interact. energy: -2.800 local terms energy: -151.333212 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -219.079731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.079731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.079731 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -46.022 Base-Backbone interact. energy: 6.756 local terms energy: -136.545815 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -841.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.979023 (E_RNA) where: Base-Base interactions energy: -567.781 where: short stacking energy: -268.842 Base-Backbone interact. energy: -0.375 local terms energy: -273.823105 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -814.027716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.027716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.027716 (E_RNA) where: Base-Base interactions energy: -568.085 where: short stacking energy: -224.598 Base-Backbone interact. energy: -2.511 local terms energy: -243.431267 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -733.670484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.670484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.670484 (E_RNA) where: Base-Base interactions energy: -470.436 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.014 local terms energy: -263.221333 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -700.611505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.611505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.611505 (E_RNA) where: Base-Base interactions energy: -467.598 where: short stacking energy: -219.799 Base-Backbone interact. energy: -2.161 local terms energy: -230.852903 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -680.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.700232 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -196.001 Base-Backbone interact. energy: -1.210 local terms energy: -246.994064 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -63.919 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -607.896902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896902 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -164.031 Base-Backbone interact. energy: -1.522 local terms energy: -197.290224 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -37.703 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -535.847246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847246 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.589 local terms energy: -189.388379 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -447.014231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.014231 (E_RNA) where: Base-Base interactions energy: -277.481 where: short stacking energy: -125.284 Base-Backbone interact. energy: 0.232 local terms energy: -169.764829 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -320.562325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.562325 (E_RNA) where: Base-Base interactions energy: -164.931 where: short stacking energy: -94.303 Base-Backbone interact. energy: 5.161 local terms energy: -160.792485 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -10.722 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: 79 Temperature: 1.350000 Total energy: -233.729524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.729524 (E_RNA) where: Base-Base interactions energy: -93.939 where: short stacking energy: -62.613 Base-Backbone interact. energy: 3.111 local terms energy: -142.901030 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: 4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -834.414775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.414775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.414775 (E_RNA) where: Base-Base interactions energy: -586.845 where: short stacking energy: -240.303 Base-Backbone interact. energy: -0.302 local terms energy: -247.267268 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -64.444 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: 80 Temperature: 0.950000 Total energy: -816.981837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.981837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.981837 (E_RNA) where: Base-Base interactions energy: -555.026 where: short stacking energy: -259.799 Base-Backbone interact. energy: -1.031 local terms energy: -260.925493 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -76.245 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -743.056004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.056004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.056004 (E_RNA) where: Base-Base interactions energy: -482.956 where: short stacking energy: -226.762 Base-Backbone interact. energy: -0.525 local terms energy: -259.574642 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -691.439270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.439270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.439270 (E_RNA) where: Base-Base interactions energy: -468.297 where: short stacking energy: -209.230 Base-Backbone interact. energy: -1.218 local terms energy: -221.923530 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -54.537 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -669.549676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.549676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.549676 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -196.039 Base-Backbone interact. energy: -1.747 local terms energy: -224.234083 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -56.674 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: 80 Temperature: 1.150000 Total energy: -595.443455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443455 (E_RNA) where: Base-Base interactions energy: -383.160 where: short stacking energy: -192.715 Base-Backbone interact. energy: 1.169 local terms energy: -213.453088 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -42.961 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: 80 Temperature: 1.200000 Total energy: -526.729062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729062 (E_RNA) where: Base-Base interactions energy: -319.720 where: short stacking energy: -150.869 Base-Backbone interact. energy: -1.406 local terms energy: -205.603298 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -29.055 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -452.543971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543971 (E_RNA) where: Base-Base interactions energy: -272.898 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.256 local terms energy: -179.389078 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -340.239086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.239086 (E_RNA) where: Base-Base interactions energy: -167.369 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.735 local terms energy: -172.135766 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -262.088089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088089 (E_RNA) where: Base-Base interactions energy: -115.030 where: short stacking energy: -81.859 Base-Backbone interact. energy: 4.050 local terms energy: -151.108523 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -830.838525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.838525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.838525 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -229.999 Base-Backbone interact. energy: -0.607 local terms energy: -253.224655 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -825.706533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.706533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.706533 (E_RNA) where: Base-Base interactions energy: -559.908 where: short stacking energy: -259.123 Base-Backbone interact. energy: -1.081 local terms energy: -264.718478 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -75.478 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -712.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.700601 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -213.564 Base-Backbone interact. energy: -2.046 local terms energy: -246.777665 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -59.293 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -679.933963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.933963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.933963 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -196.654 Base-Backbone interact. energy: -0.637 local terms energy: -232.866509 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -672.436148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.436148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.436148 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -181.953 Base-Backbone interact. energy: -2.203 local terms energy: -237.403982 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -36.067 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -577.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228696 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.618 local terms energy: -226.823549 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -32.152 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -553.602278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602278 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -149.510 Base-Backbone interact. energy: -1.201 local terms energy: -182.703081 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -32.431 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -454.979650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.979650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.979650 (E_RNA) where: Base-Base interactions energy: -279.551 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.936 local terms energy: -174.492940 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -24.299 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: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -330.445626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445626 (E_RNA) where: Base-Base interactions energy: -163.120 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.543 local terms energy: -166.782451 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -306.276231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276231 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -71.519 Base-Backbone interact. energy: 0.646 local terms energy: -166.045197 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -8.790 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -850.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.455065 (E_RNA) where: Base-Base interactions energy: -585.670 where: short stacking energy: -231.430 Base-Backbone interact. energy: -2.034 local terms energy: -262.750654 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -819.596596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.596596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.596596 (E_RNA) where: Base-Base interactions energy: -560.965 where: short stacking energy: -252.365 Base-Backbone interact. energy: -1.231 local terms energy: -257.401157 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -734.043399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.043399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.043399 (E_RNA) where: Base-Base interactions energy: -484.510 where: short stacking energy: -213.690 Base-Backbone interact. energy: -1.826 local terms energy: -247.707667 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -66.188 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -672.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.076025 (E_RNA) where: Base-Base interactions energy: -452.177 where: short stacking energy: -192.965 Base-Backbone interact. energy: -1.931 local terms energy: -217.968671 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -657.102662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.102662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.102662 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -193.231 Base-Backbone interact. energy: -0.996 local terms energy: -224.033593 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -51.150 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: 82 Temperature: 1.150000 Total energy: -614.007789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.007789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.007789 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -188.318 Base-Backbone interact. energy: -0.927 local terms energy: -224.016205 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -42.954 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -471.367162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.367162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.367162 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -136.933 Base-Backbone interact. energy: -1.107 local terms energy: -190.640502 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -511.391659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.391659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.391659 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.549 local terms energy: -187.192415 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -360.904316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.904316 (E_RNA) where: Base-Base interactions energy: -199.840 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.223 local terms energy: -160.841270 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -314.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126319 (E_RNA) where: Base-Base interactions energy: -167.644 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.701 local terms energy: -145.781384 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -21.843 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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -851.578615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.578615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.578615 (E_RNA) where: Base-Base interactions energy: -584.821 where: short stacking energy: -232.881 Base-Backbone interact. energy: -1.390 local terms energy: -265.366761 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -805.489157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.489157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.489157 (E_RNA) where: Base-Base interactions energy: -553.934 where: short stacking energy: -250.594 Base-Backbone interact. energy: 5.997 local terms energy: -257.552645 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -69.275 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -722.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.431828 (E_RNA) where: Base-Base interactions energy: -459.029 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.470 local terms energy: -262.932224 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -66.665 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -684.053005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.053005 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -199.873 Base-Backbone interact. energy: -0.876 local terms energy: -225.878803 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -669.264779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.264779 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -199.136 Base-Backbone interact. energy: 0.157 local terms energy: -227.433375 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -54.251 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -605.922223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922223 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -181.241 Base-Backbone interact. energy: -1.252 local terms energy: -215.307036 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -482.217733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.217733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.217733 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.793 local terms energy: -175.094613 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -31.446 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: 83 Temperature: 1.250000 Total energy: -371.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570067 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -119.790 Base-Backbone interact. energy: -1.060 local terms energy: -166.586126 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -15.030 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -361.068034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.068034 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -110.041 Base-Backbone interact. energy: 2.482 local terms energy: -147.459714 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -287.333028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.333028 (E_RNA) where: Base-Base interactions energy: -154.964 where: short stacking energy: -81.296 Base-Backbone interact. energy: 0.009 local terms energy: -132.377913 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -836.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.500961 (E_RNA) where: Base-Base interactions energy: -575.722 where: short stacking energy: -231.734 Base-Backbone interact. energy: -2.290 local terms energy: -258.489096 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -811.056287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.056287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.056287 (E_RNA) where: Base-Base interactions energy: -542.329 where: short stacking energy: -244.688 Base-Backbone interact. energy: -1.903 local terms energy: -266.824384 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -740.783730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.783730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.783730 (E_RNA) where: Base-Base interactions energy: -485.763 where: short stacking energy: -227.387 Base-Backbone interact. energy: -0.641 local terms energy: -254.380126 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -68.761 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -653.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.493177 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -190.200 Base-Backbone interact. energy: 3.795 local terms energy: -215.109399 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -681.649111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.649111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.649111 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.508 local terms energy: -234.872645 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -599.758528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758528 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -173.181 Base-Backbone interact. energy: -2.860 local terms energy: -219.668333 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -479.564649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.564649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564649 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -153.210 Base-Backbone interact. energy: 0.082 local terms energy: -177.857988 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -27.349 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -356.982956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.982956 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.776 local terms energy: -169.616088 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -330.566943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.566943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566943 (E_RNA) where: Base-Base interactions energy: -163.831 where: short stacking energy: -97.868 Base-Backbone interact. energy: 0.707 local terms energy: -167.443091 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -13.650 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -298.759501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.759501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.759501 (E_RNA) where: Base-Base interactions energy: -146.424 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.591 local terms energy: -151.744544 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -857.696001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.696001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.696001 (E_RNA) where: Base-Base interactions energy: -577.648 where: short stacking energy: -243.096 Base-Backbone interact. energy: -1.416 local terms energy: -278.631612 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -813.057501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.057501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.057501 (E_RNA) where: Base-Base interactions energy: -549.640 where: short stacking energy: -243.716 Base-Backbone interact. energy: -0.573 local terms energy: -262.844956 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -732.801604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.801604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.801604 (E_RNA) where: Base-Base interactions energy: -478.347 where: short stacking energy: -225.317 Base-Backbone interact. energy: -0.096 local terms energy: -254.358165 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -672.432235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.432235 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -177.016 Base-Backbone interact. energy: -1.402 local terms energy: -232.014489 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -40.664 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -670.065488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.065488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.065488 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -206.632 Base-Backbone interact. energy: -0.418 local terms energy: -220.831709 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -591.579532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579532 (E_RNA) where: Base-Base interactions energy: -381.808 where: short stacking energy: -170.091 Base-Backbone interact. energy: -1.323 local terms energy: -208.448171 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -40.892 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -490.011086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.011086 (E_RNA) where: Base-Base interactions energy: -296.985 where: short stacking energy: -144.458 Base-Backbone interact. energy: -3.579 local terms energy: -189.446138 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -375.005270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.005270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.005270 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.623 local terms energy: -157.122419 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -324.735607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735607 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -105.973 Base-Backbone interact. energy: 1.054 local terms energy: -149.335853 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -10.008 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -313.060232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.060232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060232 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.395 local terms energy: -141.203915 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -852.839748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.839748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.839748 (E_RNA) where: Base-Base interactions energy: -585.298 where: short stacking energy: -236.335 Base-Backbone interact. energy: -1.897 local terms energy: -265.645555 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -806.363581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.363581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.363581 (E_RNA) where: Base-Base interactions energy: -534.085 where: short stacking energy: -238.569 Base-Backbone interact. energy: -0.703 local terms energy: -271.575047 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -736.549256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.549256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.549256 (E_RNA) where: Base-Base interactions energy: -474.554 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.709 local terms energy: -261.286574 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -700.105485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.105485 (E_RNA) where: Base-Base interactions energy: -479.667 where: short stacking energy: -198.818 Base-Backbone interact. energy: -1.506 local terms energy: -218.932177 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -673.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.971385 (E_RNA) where: Base-Base interactions energy: -455.892 where: short stacking energy: -203.799 Base-Backbone interact. energy: -0.881 local terms energy: -217.198294 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -597.273794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273794 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -182.895 Base-Backbone interact. energy: -1.071 local terms energy: -206.946406 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.031 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -481.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615530 (E_RNA) where: Base-Base interactions energy: -293.909 where: short stacking energy: -132.401 Base-Backbone interact. energy: -2.059 local terms energy: -185.648023 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -384.409838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.409838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.409838 (E_RNA) where: Base-Base interactions energy: -211.750 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.997 local terms energy: -171.662656 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -30.351 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -363.698346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.698346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698346 (E_RNA) where: Base-Base interactions energy: -201.273 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.546 local terms energy: -161.879211 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -342.252349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.252349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.252349 (E_RNA) where: Base-Base interactions energy: -179.860 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.693 local terms energy: -161.699447 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -16.767 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: 87 Temperature: 0.900000 Total energy: -827.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.679633 (E_RNA) where: Base-Base interactions energy: -581.503 where: short stacking energy: -230.296 Base-Backbone interact. energy: 0.610 local terms energy: -246.786914 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -66.086 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -825.835812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.835812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.835812 (E_RNA) where: Base-Base interactions energy: -555.743 where: short stacking energy: -236.798 Base-Backbone interact. energy: -1.851 local terms energy: -268.241872 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -748.177293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177293 (E_RNA) where: Base-Base interactions energy: -496.203 where: short stacking energy: -214.950 Base-Backbone interact. energy: -0.236 local terms energy: -251.738019 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -690.174589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.174589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.174589 (E_RNA) where: Base-Base interactions energy: -457.424 where: short stacking energy: -202.283 Base-Backbone interact. energy: -0.776 local terms energy: -231.974945 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -644.659708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.659708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.659708 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -184.115 Base-Backbone interact. energy: -1.891 local terms energy: -202.478513 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -26.598 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -507.344103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.344103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.344103 (E_RNA) where: Base-Base interactions energy: -305.261 where: short stacking energy: -134.007 Base-Backbone interact. energy: -1.558 local terms energy: -200.524727 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -26.865 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -548.734756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.734756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734756 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.608 local terms energy: -182.744369 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -351.572208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.572208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.572208 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.748 local terms energy: -157.295426 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -351.134726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.134726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134726 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -97.719 Base-Backbone interact. energy: 0.039 local terms energy: -181.011168 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -317.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.089812 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -92.656 Base-Backbone interact. energy: -1.235 local terms energy: -151.240263 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -837.060885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.060885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.060885 (E_RNA) where: Base-Base interactions energy: -564.918 where: short stacking energy: -253.935 Base-Backbone interact. energy: -2.203 local terms energy: -269.939586 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -818.428966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.428966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.428966 (E_RNA) where: Base-Base interactions energy: -573.505 where: short stacking energy: -238.493 Base-Backbone interact. energy: 0.159 local terms energy: -245.082719 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -64.546 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -743.817363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.817363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.817363 (E_RNA) where: Base-Base interactions energy: -496.519 where: short stacking energy: -232.940 Base-Backbone interact. energy: -0.131 local terms energy: -247.167053 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -717.070084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.070084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.070084 (E_RNA) where: Base-Base interactions energy: -475.970 where: short stacking energy: -213.797 Base-Backbone interact. energy: -0.707 local terms energy: -240.392986 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -626.315103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.315103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.315103 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -177.561 Base-Backbone interact. energy: 2.438 local terms energy: -216.111338 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -516.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760811 (E_RNA) where: Base-Base interactions energy: -331.373 where: short stacking energy: -153.585 Base-Backbone interact. energy: 2.096 local terms energy: -187.484321 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -29.152 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -544.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718276 (E_RNA) where: Base-Base interactions energy: -347.671 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.758 local terms energy: -196.288955 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -337.616203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.616203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.616203 (E_RNA) where: Base-Base interactions energy: -178.510 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.315 local terms energy: -158.791079 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -18.524 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -336.452726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.452726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.452726 (E_RNA) where: Base-Base interactions energy: -189.819 where: short stacking energy: -105.766 Base-Backbone interact. energy: -1.043 local terms energy: -145.591395 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -278.405643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.405643 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -70.546 Base-Backbone interact. energy: 0.861 local terms energy: -155.583654 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: 5.026 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -840.915307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.915307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.915307 (E_RNA) where: Base-Base interactions energy: -572.197 where: short stacking energy: -264.038 Base-Backbone interact. energy: -0.301 local terms energy: -268.417181 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -74.576 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -830.757726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.757726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.757726 (E_RNA) where: Base-Base interactions energy: -573.695 where: short stacking energy: -237.379 Base-Backbone interact. energy: -1.920 local terms energy: -255.142285 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -748.398044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.398044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.398044 (E_RNA) where: Base-Base interactions energy: -491.300 where: short stacking energy: -235.245 Base-Backbone interact. energy: -0.232 local terms energy: -256.865806 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -71.113 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: 89 Temperature: 1.050000 Total energy: -723.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.953702 (E_RNA) where: Base-Base interactions energy: -485.356 where: short stacking energy: -205.506 Base-Backbone interact. energy: -0.515 local terms energy: -238.082840 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -57.726 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -614.392272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.392272 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -177.685 Base-Backbone interact. energy: -1.854 local terms energy: -207.080577 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -540.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071994 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.726 local terms energy: -200.913518 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -532.959302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.959302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.959302 (E_RNA) where: Base-Base interactions energy: -345.757 where: short stacking energy: -160.923 Base-Backbone interact. energy: -1.542 local terms energy: -185.660826 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -34.500 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -338.707412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.707412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.707412 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -115.455 Base-Backbone interact. energy: 2.478 local terms energy: -146.618995 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -317.958768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.958768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.958768 (E_RNA) where: Base-Base interactions energy: -159.089 where: short stacking energy: -98.213 Base-Backbone interact. energy: -1.733 local terms energy: -157.136430 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -6.763 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -238.203547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.203547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.203547 (E_RNA) where: Base-Base interactions energy: -114.026 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.335 local terms energy: -123.842187 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: 11.655 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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -834.639381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.639381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.639381 (E_RNA) where: Base-Base interactions energy: -557.966 where: short stacking energy: -252.910 Base-Backbone interact. energy: -2.061 local terms energy: -274.612042 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -81.453 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -821.686882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.686882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.686882 (E_RNA) where: Base-Base interactions energy: -574.139 where: short stacking energy: -227.785 Base-Backbone interact. energy: -1.751 local terms energy: -245.797239 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -719.546416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.546416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546416 (E_RNA) where: Base-Base interactions energy: -464.017 where: short stacking energy: -219.354 Base-Backbone interact. energy: 0.480 local terms energy: -256.009576 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -727.922006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.922006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.922006 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.220 local terms energy: -226.058649 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -654.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.119028 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -173.927 Base-Backbone interact. energy: 1.065 local terms energy: -224.879507 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -538.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205149 (E_RNA) where: Base-Base interactions energy: -338.692 where: short stacking energy: -153.654 Base-Backbone interact. energy: 0.276 local terms energy: -199.788958 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -625.672669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.672669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.672669 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -183.802 Base-Backbone interact. energy: 1.369 local terms energy: -208.104252 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -355.828971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828971 (E_RNA) where: Base-Base interactions energy: -184.963 where: short stacking energy: -112.452 Base-Backbone interact. energy: 0.744 local terms energy: -171.610260 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -336.588332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.588332 (E_RNA) where: Base-Base interactions energy: -170.582 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.711 local terms energy: -165.294531 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -206.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.825005 (E_RNA) where: Base-Base interactions energy: -72.710 where: short stacking energy: -60.927 Base-Backbone interact. energy: 0.335 local terms energy: -134.449170 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: 8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -836.159234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.159234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.159234 (E_RNA) where: Base-Base interactions energy: -576.045 where: short stacking energy: -261.210 Base-Backbone interact. energy: -0.256 local terms energy: -259.858260 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -822.679147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.679147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.679147 (E_RNA) where: Base-Base interactions energy: -569.863 where: short stacking energy: -235.720 Base-Backbone interact. energy: -0.744 local terms energy: -252.072011 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -734.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.943271 (E_RNA) where: Base-Base interactions energy: -480.771 where: short stacking energy: -211.410 Base-Backbone interact. energy: -1.403 local terms energy: -252.769447 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -744.715583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.715583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.715583 (E_RNA) where: Base-Base interactions energy: -502.880 where: short stacking energy: -224.281 Base-Backbone interact. energy: -1.258 local terms energy: -240.577574 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -61.045 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -671.266215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.266215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.266215 (E_RNA) where: Base-Base interactions energy: -457.571 where: short stacking energy: -192.926 Base-Backbone interact. energy: -1.050 local terms energy: -212.645819 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -684.527918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.527918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.527918 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -200.767 Base-Backbone interact. energy: -1.344 local terms energy: -214.600152 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -491.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.868280 (E_RNA) where: Base-Base interactions energy: -312.472 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.516 local terms energy: -178.880136 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -22.562 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: 91 Temperature: 1.250000 Total energy: -368.773373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.773373 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -124.545 Base-Backbone interact. energy: -1.082 local terms energy: -156.538040 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -338.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.019782 (E_RNA) where: Base-Base interactions energy: -176.695 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.053 local terms energy: -161.272560 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -13.816 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -217.961841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.961841 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -61.135 Base-Backbone interact. energy: -1.338 local terms energy: -139.133436 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: 5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -850.546215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.546215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.546215 (E_RNA) where: Base-Base interactions energy: -569.105 where: short stacking energy: -256.588 Base-Backbone interact. energy: -1.185 local terms energy: -280.256275 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -831.879554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.879554 (E_RNA) where: Base-Base interactions energy: -573.912 where: short stacking energy: -227.536 Base-Backbone interact. energy: -2.048 local terms energy: -255.919429 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -771.569314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.569314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.569314 (E_RNA) where: Base-Base interactions energy: -517.681 where: short stacking energy: -239.798 Base-Backbone interact. energy: -0.603 local terms energy: -253.284591 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -710.455860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455860 (E_RNA) where: Base-Base interactions energy: -471.583 where: short stacking energy: -207.894 Base-Backbone interact. energy: -0.328 local terms energy: -238.544916 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -62.548 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -699.860024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.860024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.860024 (E_RNA) where: Base-Base interactions energy: -474.062 where: short stacking energy: -217.000 Base-Backbone interact. energy: -0.618 local terms energy: -225.179849 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -654.562348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.562348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.562348 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -185.146 Base-Backbone interact. energy: -2.016 local terms energy: -212.870922 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -31.394 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -466.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.634896 (E_RNA) where: Base-Base interactions energy: -284.193 where: short stacking energy: -145.454 Base-Backbone interact. energy: 1.908 local terms energy: -184.349945 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -360.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756181 (E_RNA) where: Base-Base interactions energy: -204.703 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.688 local terms energy: -155.365362 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -308.876704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.876704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.876704 (E_RNA) where: Base-Base interactions energy: -161.291 where: short stacking energy: -82.088 Base-Backbone interact. energy: 0.158 local terms energy: -147.744315 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -218.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596834 (E_RNA) where: Base-Base interactions energy: -73.488 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.372 local terms energy: -144.736757 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -834.643959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.643959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.643959 (E_RNA) where: Base-Base interactions energy: -554.999 where: short stacking energy: -248.500 Base-Backbone interact. energy: -0.015 local terms energy: -279.630802 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -820.410636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.410636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.410636 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -224.209 Base-Backbone interact. energy: 1.212 local terms energy: -265.462957 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -59.851 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -768.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.648546 (E_RNA) where: Base-Base interactions energy: -514.136 where: short stacking energy: -236.521 Base-Backbone interact. energy: -2.094 local terms energy: -252.418533 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -59.775 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: 93 Temperature: 1.050000 Total energy: -720.735910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.735910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.735910 (E_RNA) where: Base-Base interactions energy: -488.281 where: short stacking energy: -218.468 Base-Backbone interact. energy: -0.045 local terms energy: -232.409704 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -68.681 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -691.271889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.271889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.271889 (E_RNA) where: Base-Base interactions energy: -463.512 where: short stacking energy: -203.208 Base-Backbone interact. energy: -0.433 local terms energy: -227.326913 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -607.948958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.948958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948958 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -190.030 Base-Backbone interact. energy: -1.165 local terms energy: -203.163307 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -484.008019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.008019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008019 (E_RNA) where: Base-Base interactions energy: -299.920 where: short stacking energy: -154.876 Base-Backbone interact. energy: 3.006 local terms energy: -187.093575 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -28.943 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -335.924727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924727 (E_RNA) where: Base-Base interactions energy: -175.131 where: short stacking energy: -93.500 Base-Backbone interact. energy: -1.371 local terms energy: -159.422520 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -331.395061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.395061 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -83.309 Base-Backbone interact. energy: 0.684 local terms energy: -159.970519 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -205.867480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.867480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.867480 (E_RNA) where: Base-Base interactions energy: -70.900 where: short stacking energy: -62.459 Base-Backbone interact. energy: 0.773 local terms energy: -135.740177 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: 4.280 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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -836.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.329903 (E_RNA) where: Base-Base interactions energy: -582.094 where: short stacking energy: -240.290 Base-Backbone interact. energy: -2.171 local terms energy: -252.064948 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -815.997145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.997145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.997145 (E_RNA) where: Base-Base interactions energy: -568.692 where: short stacking energy: -256.356 Base-Backbone interact. energy: -0.975 local terms energy: -246.329995 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -744.634592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.634592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.634592 (E_RNA) where: Base-Base interactions energy: -505.087 where: short stacking energy: -213.388 Base-Backbone interact. energy: -1.341 local terms energy: -238.205897 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -708.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.773918 (E_RNA) where: Base-Base interactions energy: -477.206 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.885 local terms energy: -230.683099 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -57.803 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -696.782194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.782194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.782194 (E_RNA) where: Base-Base interactions energy: -469.347 where: short stacking energy: -210.737 Base-Backbone interact. energy: -0.905 local terms energy: -226.529649 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -595.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036531 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -175.489 Base-Backbone interact. energy: -1.533 local terms energy: -206.403700 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -42.310 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -460.169525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.169525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.169525 (E_RNA) where: Base-Base interactions energy: -276.401 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.833 local terms energy: -182.935190 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -375.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.651559 (E_RNA) where: Base-Base interactions energy: -213.895 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.473 local terms energy: -161.283641 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -21.426 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -326.181912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.181912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.181912 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.829 local terms energy: -145.082587 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -207.472851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.472851 (E_RNA) where: Base-Base interactions energy: -78.979 where: short stacking energy: -72.693 Base-Backbone interact. energy: -1.081 local terms energy: -127.412625 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: 8.945 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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -847.319040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.319040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.319040 (E_RNA) where: Base-Base interactions energy: -589.906 where: short stacking energy: -252.420 Base-Backbone interact. energy: -2.744 local terms energy: -254.668508 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -811.518108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.518108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.518108 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -260.699 Base-Backbone interact. energy: -1.743 local terms energy: -264.485650 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -73.753 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -765.509013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.509013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.509013 (E_RNA) where: Base-Base interactions energy: -512.208 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.910 local terms energy: -252.390657 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -735.208181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.208181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.208181 (E_RNA) where: Base-Base interactions energy: -495.561 where: short stacking energy: -223.661 Base-Backbone interact. energy: 0.723 local terms energy: -240.371028 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -693.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.915630 (E_RNA) where: Base-Base interactions energy: -456.343 where: short stacking energy: -213.513 Base-Backbone interact. energy: -1.321 local terms energy: -236.251613 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -65.437 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -571.564502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564502 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -153.742 Base-Backbone interact. energy: 0.351 local terms energy: -214.537634 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -488.687738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687738 (E_RNA) where: Base-Base interactions energy: -298.229 where: short stacking energy: -151.445 Base-Backbone interact. energy: -1.423 local terms energy: -189.036204 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -348.127986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.127986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.127986 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -107.655 Base-Backbone interact. energy: 0.433 local terms energy: -176.871922 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -327.164311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.164311 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -100.424 Base-Backbone interact. energy: 1.908 local terms energy: -162.941857 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -18.341 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -220.931820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.931820 (E_RNA) where: Base-Base interactions energy: -53.250 where: short stacking energy: -47.677 Base-Backbone interact. energy: 1.792 local terms energy: -169.473455 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -845.336895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.336895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.336895 (E_RNA) where: Base-Base interactions energy: -596.524 where: short stacking energy: -252.507 Base-Backbone interact. energy: -0.635 local terms energy: -248.177903 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -67.892 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: 96 Temperature: 0.950000 Total energy: -807.307133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.307133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.307133 (E_RNA) where: Base-Base interactions energy: -549.811 where: short stacking energy: -244.582 Base-Backbone interact. energy: 0.200 local terms energy: -257.696145 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -74.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -775.703901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.703901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.703901 (E_RNA) where: Base-Base interactions energy: -521.825 where: short stacking energy: -213.285 Base-Backbone interact. energy: -1.081 local terms energy: -252.798334 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -67.097 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -766.494883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.494883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.494883 (E_RNA) where: Base-Base interactions energy: -513.978 where: short stacking energy: -231.773 Base-Backbone interact. energy: -1.131 local terms energy: -251.386466 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -68.568 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: 96 Temperature: 1.100000 Total energy: -696.206652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.206652 (E_RNA) where: Base-Base interactions energy: -471.908 where: short stacking energy: -226.675 Base-Backbone interact. energy: -1.124 local terms energy: -223.174712 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -71.160 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -566.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554710 (E_RNA) where: Base-Base interactions energy: -359.361 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.334 local terms energy: -206.858888 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -487.116680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.116680 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.448 local terms energy: -179.118417 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -28.327 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -355.505165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.505165 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.317 local terms energy: -172.109989 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -221.764715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764715 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -60.947 Base-Backbone interact. energy: -0.923 local terms energy: -155.129704 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: 5.016 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -363.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804367 (E_RNA) where: Base-Base interactions energy: -217.703 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.781 local terms energy: -145.320436 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -9.631 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -851.823403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.823403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.823403 (E_RNA) where: Base-Base interactions energy: -597.174 where: short stacking energy: -245.358 Base-Backbone interact. energy: 0.037 local terms energy: -254.687144 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -795.252003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.252003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.252003 (E_RNA) where: Base-Base interactions energy: -527.036 where: short stacking energy: -245.327 Base-Backbone interact. energy: 0.066 local terms energy: -268.282827 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -782.787763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.787763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.787763 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -254.135 Base-Backbone interact. energy: -0.581 local terms energy: -239.604709 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -776.677213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.677213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.677213 (E_RNA) where: Base-Base interactions energy: -515.428 where: short stacking energy: -231.120 Base-Backbone interact. energy: -0.904 local terms energy: -260.344878 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -686.118167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.118167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.118167 (E_RNA) where: Base-Base interactions energy: -453.915 where: short stacking energy: -212.178 Base-Backbone interact. energy: 2.082 local terms energy: -234.284828 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806136 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.946 local terms energy: -199.769439 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -484.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.211557 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.233 local terms energy: -194.300976 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -339.456862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456862 (E_RNA) where: Base-Base interactions energy: -177.777 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.582 local terms energy: -161.097992 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -245.553926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.553926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.553926 (E_RNA) where: Base-Base interactions energy: -82.854 where: short stacking energy: -54.734 Base-Backbone interact. energy: 0.046 local terms energy: -162.745748 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -9.569 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -339.871277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871277 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -97.810 Base-Backbone interact. energy: -1.085 local terms energy: -162.338951 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -7.158 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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -860.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.124744 (E_RNA) where: Base-Base interactions energy: -586.090 where: short stacking energy: -234.720 Base-Backbone interact. energy: -0.526 local terms energy: -273.509107 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -65.654 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -787.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.376719 (E_RNA) where: Base-Base interactions energy: -534.397 where: short stacking energy: -229.388 Base-Backbone interact. energy: -1.619 local terms energy: -251.360376 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -67.828 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -803.387012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.387012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.387012 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -252.452 Base-Backbone interact. energy: 0.389 local terms energy: -255.578640 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -751.506038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.506038 (E_RNA) where: Base-Base interactions energy: -508.498 where: short stacking energy: -222.169 Base-Backbone interact. energy: -0.453 local terms energy: -242.555139 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -678.350582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.350582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.350582 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -195.008 Base-Backbone interact. energy: -1.433 local terms energy: -231.853626 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -59.119 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -609.526663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526663 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -179.411 Base-Backbone interact. energy: -1.186 local terms energy: -203.337704 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -483.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751374 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.959 local terms energy: -194.947771 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -331.137586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.137586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.137586 (E_RNA) where: Base-Base interactions energy: -196.287 where: short stacking energy: -106.205 Base-Backbone interact. energy: -1.768 local terms energy: -133.082518 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: 7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -317.209119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.209119 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.917 local terms energy: -151.228878 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -228.346978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.346978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.346978 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -74.838 Base-Backbone interact. energy: 1.750 local terms energy: -132.344041 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 8.305 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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -880.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.465209 (E_RNA) where: Base-Base interactions energy: -602.764 where: short stacking energy: -257.935 Base-Backbone interact. energy: 0.696 local terms energy: -278.397071 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -785.028552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.028552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.028552 (E_RNA) where: Base-Base interactions energy: -527.892 where: short stacking energy: -234.211 Base-Backbone interact. energy: -0.564 local terms energy: -256.572246 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -785.375314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.375314 (E_RNA) where: Base-Base interactions energy: -548.448 where: short stacking energy: -244.072 Base-Backbone interact. energy: -0.933 local terms energy: -235.994128 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -767.194469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.194469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.194469 (E_RNA) where: Base-Base interactions energy: -516.057 where: short stacking energy: -231.003 Base-Backbone interact. energy: -1.891 local terms energy: -249.246480 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -658.876463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.876463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.876463 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -201.599 Base-Backbone interact. energy: -0.814 local terms energy: -223.300328 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -564.896786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896786 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -154.789 Base-Backbone interact. energy: -1.376 local terms energy: -205.327424 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.619788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.619788 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.615 local terms energy: -188.137164 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -337.535951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.535951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.535951 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -109.060 Base-Backbone interact. energy: 0.591 local terms energy: -165.273557 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -14.094 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -358.246714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246714 (E_RNA) where: Base-Base interactions energy: -200.100 where: short stacking energy: -94.099 Base-Backbone interact. energy: 2.690 local terms energy: -160.837447 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -6.217 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -213.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038082 (E_RNA) where: Base-Base interactions energy: -80.863 where: short stacking energy: -67.265 Base-Backbone interact. energy: -1.342 local terms energy: -130.833723 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: 9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -876.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.465919 (E_RNA) where: Base-Base interactions energy: -623.289 where: short stacking energy: -251.601 Base-Backbone interact. energy: -1.477 local terms energy: -251.699818 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -70.733 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -791.981935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.981935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.981935 (E_RNA) where: Base-Base interactions energy: -533.417 where: short stacking energy: -232.000 Base-Backbone interact. energy: 1.717 local terms energy: -260.282248 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -815.486800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.486800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.486800 (E_RNA) where: Base-Base interactions energy: -547.970 where: short stacking energy: -248.347 Base-Backbone interact. energy: -0.748 local terms energy: -266.768559 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -757.335053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.335053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.335053 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -222.208 Base-Backbone interact. energy: -1.643 local terms energy: -233.508040 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -68.064 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -666.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.313310 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -204.014 Base-Backbone interact. energy: 0.851 local terms energy: -229.584938 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -56.347 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -559.806558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806558 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -167.099 Base-Backbone interact. energy: 0.888 local terms energy: -193.932012 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -471.670635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.670635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.670635 (E_RNA) where: Base-Base interactions energy: -295.172 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.448 local terms energy: -176.050795 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -355.158650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158650 (E_RNA) where: Base-Base interactions energy: -194.949 where: short stacking energy: -117.342 Base-Backbone interact. energy: 3.354 local terms energy: -163.563853 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -18.648 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -316.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.499365 (E_RNA) where: Base-Base interactions energy: -165.434 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.566 local terms energy: -150.499449 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -10.616 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: 100 Temperature: 1.350000 Total energy: -217.189964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.189964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.189964 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.457 local terms energy: -158.564169 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: 4.864 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -863.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.101184 (E_RNA) where: Base-Base interactions energy: -588.114 where: short stacking energy: -235.566 Base-Backbone interact. energy: -1.792 local terms energy: -273.195625 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -824.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.974381 (E_RNA) where: Base-Base interactions energy: -554.607 where: short stacking energy: -253.747 Base-Backbone interact. energy: -0.789 local terms energy: -269.578733 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -73.760 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: 101 Temperature: 1.000000 Total energy: -781.234968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.234968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.234968 (E_RNA) where: Base-Base interactions energy: -543.337 where: short stacking energy: -230.560 Base-Backbone interact. energy: -2.680 local terms energy: -235.218026 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -65.089 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -763.676432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.676432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.676432 (E_RNA) where: Base-Base interactions energy: -519.941 where: short stacking energy: -221.673 Base-Backbone interact. energy: -0.179 local terms energy: -243.556841 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -679.505154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.505154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.505154 (E_RNA) where: Base-Base interactions energy: -461.563 where: short stacking energy: -202.184 Base-Backbone interact. energy: -1.248 local terms energy: -216.694674 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -543.298820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298820 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -169.064 Base-Backbone interact. energy: -1.927 local terms energy: -175.949440 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -476.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652683 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.440 local terms energy: -174.330456 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -378.045386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.045386 (E_RNA) where: Base-Base interactions energy: -194.125 where: short stacking energy: -105.096 Base-Backbone interact. energy: 1.202 local terms energy: -185.122791 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -327.550958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.550958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.550958 (E_RNA) where: Base-Base interactions energy: -156.063 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.731 local terms energy: -170.756422 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -219.832380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.832380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.832380 (E_RNA) where: Base-Base interactions energy: -66.035 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.866 local terms energy: -152.931813 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: 6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -872.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.153963 (E_RNA) where: Base-Base interactions energy: -615.964 where: short stacking energy: -255.628 Base-Backbone interact. energy: -1.113 local terms energy: -255.076756 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -71.744 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -799.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.585268 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -251.298 Base-Backbone interact. energy: -0.246 local terms energy: -260.647419 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -781.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.642517 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -253.754 Base-Backbone interact. energy: -0.787 local terms energy: -245.031814 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -63.951 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -784.600028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.600028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.600028 (E_RNA) where: Base-Base interactions energy: -533.495 where: short stacking energy: -225.503 Base-Backbone interact. energy: -0.530 local terms energy: -250.574561 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -67.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -686.602815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.602815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.602815 (E_RNA) where: Base-Base interactions energy: -459.819 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.776 local terms energy: -226.008045 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -518.221620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221620 (E_RNA) where: Base-Base interactions energy: -300.338 where: short stacking energy: -158.650 Base-Backbone interact. energy: 2.403 local terms energy: -220.286346 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -38.493 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -491.110904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.110904 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -155.473 Base-Backbone interact. energy: -1.213 local terms energy: -172.391216 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -375.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276636 (E_RNA) where: Base-Base interactions energy: -198.507 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.596 local terms energy: -176.173959 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -336.748227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.748227 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -106.164 Base-Backbone interact. energy: -0.873 local terms energy: -157.618245 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -213.621664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621664 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -65.718 Base-Backbone interact. energy: 0.663 local terms energy: -140.734118 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: 0.435 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -861.407720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.407720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.407720 (E_RNA) where: Base-Base interactions energy: -602.289 where: short stacking energy: -245.602 Base-Backbone interact. energy: -1.442 local terms energy: -257.676198 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -805.120164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.120164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.120164 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -248.213 Base-Backbone interact. energy: -3.782 local terms energy: -262.797412 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -767.436384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.436384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.436384 (E_RNA) where: Base-Base interactions energy: -516.260 where: short stacking energy: -238.910 Base-Backbone interact. energy: -1.047 local terms energy: -250.129180 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -66.219 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -747.377585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.377585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.377585 (E_RNA) where: Base-Base interactions energy: -505.820 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.851 local terms energy: -240.706308 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -699.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.055579 (E_RNA) where: Base-Base interactions energy: -452.636 where: short stacking energy: -196.816 Base-Backbone interact. energy: -1.146 local terms energy: -245.274092 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -511.262101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.262101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262101 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.145 local terms energy: -188.057222 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -485.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299974 (E_RNA) where: Base-Base interactions energy: -284.979 where: short stacking energy: -150.220 Base-Backbone interact. energy: 1.248 local terms energy: -201.568752 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -362.548236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.548236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.548236 (E_RNA) where: Base-Base interactions energy: -186.063 where: short stacking energy: -115.568 Base-Backbone interact. energy: 1.637 local terms energy: -178.121635 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -332.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.146745 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -105.133 Base-Backbone interact. energy: 0.127 local terms energy: -156.697220 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -244.709525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.709525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.709525 (E_RNA) where: Base-Base interactions energy: -84.589 where: short stacking energy: -80.443 Base-Backbone interact. energy: -1.110 local terms energy: -159.010728 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -870.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.916180 (E_RNA) where: Base-Base interactions energy: -601.835 where: short stacking energy: -260.731 Base-Backbone interact. energy: -1.692 local terms energy: -267.389344 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -75.343 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -798.449828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.449828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.449828 (E_RNA) where: Base-Base interactions energy: -552.837 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.107 local terms energy: -245.506409 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -797.833900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.833900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.833900 (E_RNA) where: Base-Base interactions energy: -561.666 where: short stacking energy: -254.455 Base-Backbone interact. energy: -0.709 local terms energy: -235.458294 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -73.108 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -741.924760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.924760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.924760 (E_RNA) where: Base-Base interactions energy: -510.323 where: short stacking energy: -211.922 Base-Backbone interact. energy: 0.419 local terms energy: -232.020354 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -684.663041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.663041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.663041 (E_RNA) where: Base-Base interactions energy: -451.119 where: short stacking energy: -201.002 Base-Backbone interact. energy: -0.618 local terms energy: -232.925913 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -515.469537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.469537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.469537 (E_RNA) where: Base-Base interactions energy: -310.622 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.097 local terms energy: -204.750985 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -34.051 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -455.105780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105780 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -135.870 Base-Backbone interact. energy: 1.216 local terms energy: -178.433538 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.617 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -394.952002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.952002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.952002 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -131.149 Base-Backbone interact. energy: -1.268 local terms energy: -174.153261 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -21.190 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -324.501447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.501447 (E_RNA) where: Base-Base interactions energy: -176.160 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.680 local terms energy: -147.661664 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -215.273772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.273772 (E_RNA) where: Base-Base interactions energy: -70.025 where: short stacking energy: -62.262 Base-Backbone interact. energy: 1.581 local terms energy: -146.830191 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: 1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -867.888709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.888709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.888709 (E_RNA) where: Base-Base interactions energy: -590.824 where: short stacking energy: -255.675 Base-Backbone interact. energy: -0.446 local terms energy: -276.618152 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -823.229936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.229936 (E_RNA) where: Base-Base interactions energy: -557.996 where: short stacking energy: -254.644 Base-Backbone interact. energy: -1.178 local terms energy: -264.055887 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -72.848 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -773.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.085374 (E_RNA) where: Base-Base interactions energy: -520.104 where: short stacking energy: -224.754 Base-Backbone interact. energy: -0.951 local terms energy: -252.031009 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -771.406167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.406167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.406167 (E_RNA) where: Base-Base interactions energy: -526.440 where: short stacking energy: -247.043 Base-Backbone interact. energy: -0.682 local terms energy: -244.284192 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -678.169840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.169840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.169840 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -203.072 Base-Backbone interact. energy: -0.106 local terms energy: -228.097261 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -518.749538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749538 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.461 local terms energy: -199.732857 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -468.179607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.179607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.179607 (E_RNA) where: Base-Base interactions energy: -287.916 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.754 local terms energy: -179.510205 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -363.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978494 (E_RNA) where: Base-Base interactions energy: -202.476 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.259 local terms energy: -161.244144 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -311.413485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.413485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413485 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -85.345 Base-Backbone interact. energy: 0.684 local terms energy: -148.698969 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -31.268 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -208.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.684767 (E_RNA) where: Base-Base interactions energy: -69.708 where: short stacking energy: -42.390 Base-Backbone interact. energy: 2.249 local terms energy: -141.226088 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -25.136 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: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -855.887313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.887313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.887313 (E_RNA) where: Base-Base interactions energy: -592.065 where: short stacking energy: -243.839 Base-Backbone interact. energy: -1.342 local terms energy: -262.479620 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -72.035 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -824.187436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.187436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.187436 (E_RNA) where: Base-Base interactions energy: -546.624 where: short stacking energy: -260.820 Base-Backbone interact. energy: -1.545 local terms energy: -276.018214 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -783.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.616224 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -247.295 Base-Backbone interact. energy: -0.527 local terms energy: -266.461845 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -70.443 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -738.468403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.468403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.468403 (E_RNA) where: Base-Base interactions energy: -491.475 where: short stacking energy: -217.341 Base-Backbone interact. energy: -1.812 local terms energy: -245.181416 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -64.728 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -661.328457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.328457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.328457 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -170.922 Base-Backbone interact. energy: 4.091 local terms energy: -243.824017 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -50.167 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -522.823019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.823019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823019 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.186 local terms energy: -186.665935 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -35.403 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: 106 Temperature: 1.200000 Total energy: -437.136636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.136636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.136636 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.566 local terms energy: -159.391817 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -417.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055246 (E_RNA) where: Base-Base interactions energy: -246.041 where: short stacking energy: -127.837 Base-Backbone interact. energy: 1.513 local terms energy: -172.526601 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -25.490 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -250.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571478 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -73.867 Base-Backbone interact. energy: 0.684 local terms energy: -133.030523 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -2.449 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -302.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.159237 (E_RNA) where: Base-Base interactions energy: -151.310 where: short stacking energy: -80.270 Base-Backbone interact. energy: 0.762 local terms energy: -151.611647 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -857.525561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.525561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.525561 (E_RNA) where: Base-Base interactions energy: -587.480 where: short stacking energy: -236.882 Base-Backbone interact. energy: -0.985 local terms energy: -269.060833 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -811.929647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.929647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.929647 (E_RNA) where: Base-Base interactions energy: -561.642 where: short stacking energy: -249.906 Base-Backbone interact. energy: -0.455 local terms energy: -249.831818 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -796.160710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.160710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.160710 (E_RNA) where: Base-Base interactions energy: -534.181 where: short stacking energy: -241.389 Base-Backbone interact. energy: -0.971 local terms energy: -261.008990 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -744.746704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.746704 (E_RNA) where: Base-Base interactions energy: -511.407 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.920 local terms energy: -232.419181 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -68.159 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -670.846366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.846366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.846366 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -199.457 Base-Backbone interact. energy: -2.079 local terms energy: -237.100959 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -492.278116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.278116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.278116 (E_RNA) where: Base-Base interactions energy: -283.709 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.953 local terms energy: -207.616109 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -491.041740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.041740 (E_RNA) where: Base-Base interactions energy: -296.928 where: short stacking energy: -141.878 Base-Backbone interact. energy: 1.143 local terms energy: -195.256565 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -31.935 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -441.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.229548 (E_RNA) where: Base-Base interactions energy: -266.096 where: short stacking energy: -120.399 Base-Backbone interact. energy: 3.489 local terms energy: -178.621754 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -260.971693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.971693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.971693 (E_RNA) where: Base-Base interactions energy: -115.794 where: short stacking energy: -81.771 Base-Backbone interact. energy: 1.730 local terms energy: -146.907440 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -328.990771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.990771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.990771 (E_RNA) where: Base-Base interactions energy: -191.889 where: short stacking energy: -107.862 Base-Backbone interact. energy: 2.516 local terms energy: -139.617964 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -12.581 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -867.923316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.923316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.923316 (E_RNA) where: Base-Base interactions energy: -596.428 where: short stacking energy: -252.166 Base-Backbone interact. energy: -2.447 local terms energy: -269.048403 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -83.017 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -813.922928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.922928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.922928 (E_RNA) where: Base-Base interactions energy: -556.087 where: short stacking energy: -259.199 Base-Backbone interact. energy: -2.103 local terms energy: -255.732512 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -779.127300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.127300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.127300 (E_RNA) where: Base-Base interactions energy: -535.921 where: short stacking energy: -238.345 Base-Backbone interact. energy: -2.072 local terms energy: -241.134684 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -746.406822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.406822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406822 (E_RNA) where: Base-Base interactions energy: -500.974 where: short stacking energy: -223.618 Base-Backbone interact. energy: -0.741 local terms energy: -244.691659 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -70.523 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: 108 Temperature: 1.100000 Total energy: -678.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.541683 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -200.321 Base-Backbone interact. energy: 0.434 local terms energy: -237.364242 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -479.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.222264 (E_RNA) where: Base-Base interactions energy: -286.194 where: short stacking energy: -143.305 Base-Backbone interact. energy: 0.005 local terms energy: -193.032976 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -29.969 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -487.300916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.300916 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -141.002 Base-Backbone interact. energy: -1.027 local terms energy: -208.358742 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -486.758854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.758854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.758854 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -154.204 Base-Backbone interact. energy: 0.122 local terms energy: -180.461935 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -334.081763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.081763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.081763 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.809 local terms energy: -151.890788 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -6.865 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -246.340956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.340956 (E_RNA) where: Base-Base interactions energy: -117.841 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.863 local terms energy: -127.636375 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -879.544369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.544369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.544369 (E_RNA) where: Base-Base interactions energy: -606.713 where: short stacking energy: -253.382 Base-Backbone interact. energy: -2.734 local terms energy: -270.098098 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -74.472 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -817.592992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.592992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.592992 (E_RNA) where: Base-Base interactions energy: -546.943 where: short stacking energy: -241.499 Base-Backbone interact. energy: -2.015 local terms energy: -268.634182 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -70.021 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -774.053765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.053765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.053765 (E_RNA) where: Base-Base interactions energy: -511.407 where: short stacking energy: -234.231 Base-Backbone interact. energy: -0.492 local terms energy: -262.154976 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -71.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -744.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595482 (E_RNA) where: Base-Base interactions energy: -504.784 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.622 local terms energy: -239.188567 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -686.651507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.651507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.651507 (E_RNA) where: Base-Base interactions energy: -461.115 where: short stacking energy: -214.126 Base-Backbone interact. energy: 0.628 local terms energy: -226.164745 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -64.674 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -505.362417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.362417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362417 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.360 local terms energy: -203.345014 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -32.202 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -462.339516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.339516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.339516 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.748 local terms energy: -177.027939 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -31.275 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -498.514557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514557 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.216 local terms energy: -178.464117 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -322.163889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.163889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.163889 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -91.618 Base-Backbone interact. energy: 0.821 local terms energy: -161.960139 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -219.248517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.248517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.248517 (E_RNA) where: Base-Base interactions energy: -91.898 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.208 local terms energy: -127.142862 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -870.037734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.037734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.037734 (E_RNA) where: Base-Base interactions energy: -601.649 where: short stacking energy: -247.050 Base-Backbone interact. energy: -0.518 local terms energy: -267.870753 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -811.174716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.174716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.174716 (E_RNA) where: Base-Base interactions energy: -541.083 where: short stacking energy: -239.346 Base-Backbone interact. energy: -1.430 local terms energy: -268.661372 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -70.232 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -776.452153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.452153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.452153 (E_RNA) where: Base-Base interactions energy: -509.086 where: short stacking energy: -225.252 Base-Backbone interact. energy: 1.109 local terms energy: -268.475212 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -73.366 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -762.222609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.222609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.222609 (E_RNA) where: Base-Base interactions energy: -503.787 where: short stacking energy: -220.863 Base-Backbone interact. energy: -0.339 local terms energy: -258.096866 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -63.474 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -676.189516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.189516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.189516 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -202.018 Base-Backbone interact. energy: 0.120 local terms energy: -229.404084 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -509.886815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.886815 (E_RNA) where: Base-Base interactions energy: -305.027 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.685 local terms energy: -204.173941 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -31.875 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.063751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.063751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063751 (E_RNA) where: Base-Base interactions energy: -307.044 where: short stacking energy: -141.403 Base-Backbone interact. energy: -1.076 local terms energy: -171.943528 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -20.638 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -372.353436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.353436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353436 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -101.345 Base-Backbone interact. energy: 0.070 local terms energy: -177.639661 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -13.313 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -370.113146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.113146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.113146 (E_RNA) where: Base-Base interactions energy: -199.982 where: short stacking energy: -103.411 Base-Backbone interact. energy: 0.083 local terms energy: -170.213904 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -19.789 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -204.674396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674396 (E_RNA) where: Base-Base interactions energy: -62.776 where: short stacking energy: -48.939 Base-Backbone interact. energy: 2.774 local terms energy: -144.672617 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: 13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -891.724489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.724489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.724489 (E_RNA) where: Base-Base interactions energy: -624.159 where: short stacking energy: -263.504 Base-Backbone interact. energy: -1.954 local terms energy: -265.611470 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -827.186646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.186646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.186646 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -249.192 Base-Backbone interact. energy: -1.371 local terms energy: -285.043137 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -60.120 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -76.067 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -780.534724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.534724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.534724 (E_RNA) where: Base-Base interactions energy: -536.270 where: short stacking energy: -219.780 Base-Backbone interact. energy: -1.547 local terms energy: -242.717448 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -749.653501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.653501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.653501 (E_RNA) where: Base-Base interactions energy: -506.311 where: short stacking energy: -234.542 Base-Backbone interact. energy: -1.558 local terms energy: -241.784435 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -670.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.123526 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -192.509 Base-Backbone interact. energy: 2.684 local terms energy: -230.768526 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -513.704320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704320 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -164.769 Base-Backbone interact. energy: 1.126 local terms energy: -198.267514 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -41.079 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -488.929238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929238 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.536 local terms energy: -188.155625 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -372.243557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.243557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.243557 (E_RNA) where: Base-Base interactions energy: -201.134 where: short stacking energy: -111.429 Base-Backbone interact. energy: 0.034 local terms energy: -171.143838 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -17.652 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -318.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631535 (E_RNA) where: Base-Base interactions energy: -182.210 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.169 local terms energy: -136.252710 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -219.153702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.153702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.153702 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.705 local terms energy: -137.239171 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -873.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.996891 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -248.918 Base-Backbone interact. energy: -2.707 local terms energy: -263.979506 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -74.406 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -793.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.848572 (E_RNA) where: Base-Base interactions energy: -532.419 where: short stacking energy: -250.269 Base-Backbone interact. energy: -0.561 local terms energy: -260.868368 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -68.159 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: 112 Temperature: 1.000000 Total energy: -769.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.092549 (E_RNA) where: Base-Base interactions energy: -524.657 where: short stacking energy: -227.971 Base-Backbone interact. energy: -1.713 local terms energy: -242.721870 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -746.335662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.335662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.335662 (E_RNA) where: Base-Base interactions energy: -507.483 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.581 local terms energy: -238.271571 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -696.221800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.221800 (E_RNA) where: Base-Base interactions energy: -456.711 where: short stacking energy: -206.348 Base-Backbone interact. energy: -0.886 local terms energy: -238.624047 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -64.952 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -494.689704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.689704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689704 (E_RNA) where: Base-Base interactions energy: -296.700 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.595 local terms energy: -197.394655 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -38.304 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -520.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746120 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -153.435 Base-Backbone interact. energy: 2.015 local terms energy: -183.957860 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -341.354087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.354087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354087 (E_RNA) where: Base-Base interactions energy: -189.805 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.589 local terms energy: -150.959446 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -224.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.397226 (E_RNA) where: Base-Base interactions energy: -97.432 where: short stacking energy: -66.340 Base-Backbone interact. energy: -1.673 local terms energy: -125.292278 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -320.378986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.378986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.378986 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.541 local terms energy: -130.051871 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -872.357106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.357106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.357106 (E_RNA) where: Base-Base interactions energy: -595.977 where: short stacking energy: -244.992 Base-Backbone interact. energy: -2.875 local terms energy: -273.504641 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -67.718 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: 113 Temperature: 0.950000 Total energy: -789.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.687311 (E_RNA) where: Base-Base interactions energy: -531.839 where: short stacking energy: -237.614 Base-Backbone interact. energy: -0.652 local terms energy: -257.196821 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -792.707939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707939 (E_RNA) where: Base-Base interactions energy: -527.951 where: short stacking energy: -247.658 Base-Backbone interact. energy: -2.181 local terms energy: -262.576810 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -751.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.595357 (E_RNA) where: Base-Base interactions energy: -504.992 where: short stacking energy: -236.327 Base-Backbone interact. energy: -0.568 local terms energy: -246.034984 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -695.143563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.143563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.143563 (E_RNA) where: Base-Base interactions energy: -462.438 where: short stacking energy: -211.955 Base-Backbone interact. energy: -2.016 local terms energy: -230.689577 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -63.687 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -539.393731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.393731 (E_RNA) where: Base-Base interactions energy: -330.412 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.640 local terms energy: -208.341978 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -478.048636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.048636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048636 (E_RNA) where: Base-Base interactions energy: -296.157 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.597 local terms energy: -181.294682 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -361.667337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.667337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.667337 (E_RNA) where: Base-Base interactions energy: -191.756 where: short stacking energy: -116.183 Base-Backbone interact. energy: -1.439 local terms energy: -168.471722 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -16.924 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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -243.500024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.500024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.500024 (E_RNA) where: Base-Base interactions energy: -96.534 where: short stacking energy: -83.675 Base-Backbone interact. energy: 1.847 local terms energy: -148.813075 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -350.789993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789993 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -104.988 Base-Backbone interact. energy: -1.439 local terms energy: -154.063557 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -857.008794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.008794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.008794 (E_RNA) where: Base-Base interactions energy: -598.608 where: short stacking energy: -257.423 Base-Backbone interact. energy: 2.154 local terms energy: -260.554549 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -800.950184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.950184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.950184 (E_RNA) where: Base-Base interactions energy: -536.009 where: short stacking energy: -220.856 Base-Backbone interact. energy: -2.304 local terms energy: -262.637336 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -65.559 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -802.759142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.759142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.759142 (E_RNA) where: Base-Base interactions energy: -539.326 where: short stacking energy: -252.438 Base-Backbone interact. energy: -4.220 local terms energy: -259.213180 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -743.098804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.098804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.098804 (E_RNA) where: Base-Base interactions energy: -502.354 where: short stacking energy: -205.517 Base-Backbone interact. energy: -1.473 local terms energy: -239.271572 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -60.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -694.643399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.643399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.643399 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -200.921 Base-Backbone interact. energy: -0.306 local terms energy: -237.001246 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -523.778649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.778649 (E_RNA) where: Base-Base interactions energy: -329.738 where: short stacking energy: -156.986 Base-Backbone interact. energy: 1.194 local terms energy: -195.234096 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -364.159657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.159657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.159657 (E_RNA) where: Base-Base interactions energy: -199.732 where: short stacking energy: -111.536 Base-Backbone interact. energy: -1.242 local terms energy: -163.185560 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -476.061190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061190 (E_RNA) where: Base-Base interactions energy: -297.271 where: short stacking energy: -140.102 Base-Backbone interact. energy: 0.101 local terms energy: -178.891256 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -335.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.865660 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -121.161 Base-Backbone interact. energy: 1.035 local terms energy: -138.487382 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -228.819588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.819588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.819588 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -73.474 Base-Backbone interact. energy: 1.585 local terms energy: -128.142147 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: 7.915 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -866.485711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.485711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.485711 (E_RNA) where: Base-Base interactions energy: -593.561 where: short stacking energy: -263.642 Base-Backbone interact. energy: -1.766 local terms energy: -271.158752 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -76.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -796.513328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.513328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.513328 (E_RNA) where: Base-Base interactions energy: -526.477 where: short stacking energy: -235.836 Base-Backbone interact. energy: -0.838 local terms energy: -269.198982 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -773.486886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.486886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.486886 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -238.824 Base-Backbone interact. energy: -0.407 local terms energy: -241.121211 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -741.085451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.085451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.085451 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -227.341 Base-Backbone interact. energy: -1.450 local terms energy: -254.075877 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -71.825 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -694.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.613315 (E_RNA) where: Base-Base interactions energy: -455.470 where: short stacking energy: -210.649 Base-Backbone interact. energy: -0.498 local terms energy: -238.644822 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -524.988055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.988055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988055 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.840 local terms energy: -186.402902 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -361.454434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.454434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.454434 (E_RNA) where: Base-Base interactions energy: -200.570 where: short stacking energy: -96.936 Base-Backbone interact. energy: 1.027 local terms energy: -161.911744 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -462.005986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.005986 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -148.490 Base-Backbone interact. energy: 2.031 local terms energy: -187.393255 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -34.302 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: 115 Temperature: 1.300000 Total energy: -325.293151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.293151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.293151 (E_RNA) where: Base-Base interactions energy: -158.696 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.836 local terms energy: -165.761239 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -18.476 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -215.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.331295 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -72.227 Base-Backbone interact. energy: 0.301 local terms energy: -143.216235 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -855.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.045870 (E_RNA) where: Base-Base interactions energy: -594.499 where: short stacking energy: -249.706 Base-Backbone interact. energy: -1.115 local terms energy: -259.431906 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -75.162 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -807.478890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.478890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.478890 (E_RNA) where: Base-Base interactions energy: -550.199 where: short stacking energy: -258.059 Base-Backbone interact. energy: -0.864 local terms energy: -256.416115 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -75.326 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -768.332668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.332668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.332668 (E_RNA) where: Base-Base interactions energy: -524.788 where: short stacking energy: -221.334 Base-Backbone interact. energy: -0.916 local terms energy: -242.628669 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -721.311101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.311101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.311101 (E_RNA) where: Base-Base interactions energy: -476.012 where: short stacking energy: -203.448 Base-Backbone interact. energy: -1.720 local terms energy: -243.579192 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -701.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179717 (E_RNA) where: Base-Base interactions energy: -477.404 where: short stacking energy: -228.460 Base-Backbone interact. energy: -1.145 local terms energy: -222.630630 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -538.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017545 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -153.542 Base-Backbone interact. energy: 0.522 local terms energy: -206.617710 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -41.721 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -476.085621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.085621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085621 (E_RNA) where: Base-Base interactions energy: -290.975 where: short stacking energy: -138.633 Base-Backbone interact. energy: -1.407 local terms energy: -183.702929 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -347.216614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.216614 (E_RNA) where: Base-Base interactions energy: -171.759 where: short stacking energy: -86.675 Base-Backbone interact. energy: 0.625 local terms energy: -176.081979 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -310.287524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.287524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.287524 (E_RNA) where: Base-Base interactions energy: -168.895 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.682 local terms energy: -140.710699 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -208.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.750052 (E_RNA) where: Base-Base interactions energy: -75.265 where: short stacking energy: -53.471 Base-Backbone interact. energy: -3.039 local terms energy: -130.446072 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -847.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.423093 (E_RNA) where: Base-Base interactions energy: -580.520 where: short stacking energy: -246.096 Base-Backbone interact. energy: -1.252 local terms energy: -265.651463 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -797.773832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.773832 (E_RNA) where: Base-Base interactions energy: -543.105 where: short stacking energy: -234.801 Base-Backbone interact. energy: -1.889 local terms energy: -252.780046 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -74.585 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -782.390302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.390302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.390302 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -210.713 Base-Backbone interact. energy: -2.774 local terms energy: -251.885450 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -718.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.691513 (E_RNA) where: Base-Base interactions energy: -474.682 where: short stacking energy: -215.075 Base-Backbone interact. energy: -2.169 local terms energy: -241.840715 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -710.414732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.414732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.414732 (E_RNA) where: Base-Base interactions energy: -486.471 where: short stacking energy: -214.091 Base-Backbone interact. energy: 0.436 local terms energy: -224.380301 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -517.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526260 (E_RNA) where: Base-Base interactions energy: -316.034 where: short stacking energy: -142.072 Base-Backbone interact. energy: -1.383 local terms energy: -200.109262 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -480.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.373699 (E_RNA) where: Base-Base interactions energy: -289.223 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.624 local terms energy: -190.526893 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -30.257 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -333.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365559 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -102.021 Base-Backbone interact. energy: -1.393 local terms energy: -172.735569 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -338.632904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.632904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.632904 (E_RNA) where: Base-Base interactions energy: -175.348 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.906 local terms energy: -162.378867 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -224.437544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.437544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.437544 (E_RNA) where: Base-Base interactions energy: -101.986 where: short stacking energy: -68.698 Base-Backbone interact. energy: -1.441 local terms energy: -121.010623 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -6.025 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: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -852.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.111471 (E_RNA) where: Base-Base interactions energy: -579.221 where: short stacking energy: -245.183 Base-Backbone interact. energy: -1.677 local terms energy: -271.213572 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -76.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -807.441422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.441422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.441422 (E_RNA) where: Base-Base interactions energy: -545.638 where: short stacking energy: -243.614 Base-Backbone interact. energy: -1.328 local terms energy: -260.475212 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -70.911 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -780.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.446040 (E_RNA) where: Base-Base interactions energy: -532.735 where: short stacking energy: -236.578 Base-Backbone interact. energy: -1.406 local terms energy: -246.305464 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -712.325631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.325631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.325631 (E_RNA) where: Base-Base interactions energy: -473.595 where: short stacking energy: -208.533 Base-Backbone interact. energy: -0.176 local terms energy: -238.555272 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -63.167 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -692.364508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.364508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.364508 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -201.944 Base-Backbone interact. energy: -0.835 local terms energy: -224.934389 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -514.978864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978864 (E_RNA) where: Base-Base interactions energy: -306.659 where: short stacking energy: -153.332 Base-Backbone interact. energy: -1.757 local terms energy: -206.562664 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -38.448 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: 118 Temperature: 1.200000 Total energy: -522.946844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946844 (E_RNA) where: Base-Base interactions energy: -322.438 where: short stacking energy: -130.436 Base-Backbone interact. energy: -1.736 local terms energy: -198.772833 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.033 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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -337.968435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.968435 (E_RNA) where: Base-Base interactions energy: -174.610 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.597 local terms energy: -162.761285 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -291.566894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.566894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.566894 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -71.102 Base-Backbone interact. energy: -2.968 local terms energy: -144.204204 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -219.600978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.600978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.600978 (E_RNA) where: Base-Base interactions energy: -77.711 where: short stacking energy: -75.074 Base-Backbone interact. energy: 0.014 local terms energy: -141.904362 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -880.933876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.933876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.933876 (E_RNA) where: Base-Base interactions energy: -627.754 where: short stacking energy: -248.098 Base-Backbone interact. energy: -0.390 local terms energy: -252.789313 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -813.847635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.847635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.847635 (E_RNA) where: Base-Base interactions energy: -553.068 where: short stacking energy: -237.707 Base-Backbone interact. energy: -0.177 local terms energy: -260.602635 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -796.713655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.713655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.713655 (E_RNA) where: Base-Base interactions energy: -539.466 where: short stacking energy: -253.090 Base-Backbone interact. energy: -0.809 local terms energy: -256.438916 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -72.148 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -738.730047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.730047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.730047 (E_RNA) where: Base-Base interactions energy: -508.208 where: short stacking energy: -225.008 Base-Backbone interact. energy: -0.717 local terms energy: -229.804485 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -65.932 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -700.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.322092 (E_RNA) where: Base-Base interactions energy: -469.257 where: short stacking energy: -210.920 Base-Backbone interact. energy: -3.485 local terms energy: -227.580395 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -63.304 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -542.720352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720352 (E_RNA) where: Base-Base interactions energy: -341.191 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.692 local terms energy: -200.836724 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.651763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.651763 (E_RNA) where: Base-Base interactions energy: -293.330 where: short stacking energy: -154.915 Base-Backbone interact. energy: -1.688 local terms energy: -199.633889 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -338.272625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.272625 (E_RNA) where: Base-Base interactions energy: -177.442 where: short stacking energy: -114.625 Base-Backbone interact. energy: 1.582 local terms energy: -162.412827 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -264.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.796175 (E_RNA) where: Base-Base interactions energy: -131.245 where: short stacking energy: -63.031 Base-Backbone interact. energy: 2.554 local terms energy: -136.105649 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 6.426 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -218.429491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.429491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.429491 (E_RNA) where: Base-Base interactions energy: -91.577 where: short stacking energy: -76.270 Base-Backbone interact. energy: 0.382 local terms energy: -127.235134 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: 10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -801.625236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.625236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.625236 (E_RNA) where: Base-Base interactions energy: -542.294 where: short stacking energy: -229.984 Base-Backbone interact. energy: -1.483 local terms energy: -257.848263 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -844.397617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.397617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.397617 (E_RNA) where: Base-Base interactions energy: -573.474 where: short stacking energy: -243.157 Base-Backbone interact. energy: -2.180 local terms energy: -268.744182 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -812.737543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.737543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.737543 (E_RNA) where: Base-Base interactions energy: -555.048 where: short stacking energy: -250.089 Base-Backbone interact. energy: -0.116 local terms energy: -257.572931 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -754.089143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.089143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.089143 (E_RNA) where: Base-Base interactions energy: -524.625 where: short stacking energy: -221.016 Base-Backbone interact. energy: -0.251 local terms energy: -229.213075 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -60.759 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -668.675081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.675081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.675081 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -190.710 Base-Backbone interact. energy: -1.724 local terms energy: -219.528199 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -53.661 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -522.995878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.995878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995878 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -158.213 Base-Backbone interact. energy: -1.009 local terms energy: -179.596309 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -484.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063821 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -163.862 Base-Backbone interact. energy: 0.213 local terms energy: -170.690315 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -28.998 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -354.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.291900 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -111.302 Base-Backbone interact. energy: -1.595 local terms energy: -167.457396 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -17.658 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -221.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.130012 (E_RNA) where: Base-Base interactions energy: -75.245 where: short stacking energy: -49.458 Base-Backbone interact. energy: -3.729 local terms energy: -142.155632 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: 0.742 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -317.861124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.861124 (E_RNA) where: Base-Base interactions energy: -157.618 where: short stacking energy: -82.430 Base-Backbone interact. energy: 4.863 local terms energy: -165.105480 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -1.657 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -813.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.722900 (E_RNA) where: Base-Base interactions energy: -545.370 where: short stacking energy: -228.615 Base-Backbone interact. energy: -2.692 local terms energy: -265.661189 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -834.617956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.617956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.617956 (E_RNA) where: Base-Base interactions energy: -582.463 where: short stacking energy: -242.462 Base-Backbone interact. energy: -1.694 local terms energy: -250.461078 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -802.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.522678 (E_RNA) where: Base-Base interactions energy: -536.154 where: short stacking energy: -247.403 Base-Backbone interact. energy: -0.676 local terms energy: -265.693168 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -76.673 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -778.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.533740 (E_RNA) where: Base-Base interactions energy: -534.374 where: short stacking energy: -216.033 Base-Backbone interact. energy: 0.177 local terms energy: -244.336894 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -659.319109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.319109 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -184.458 Base-Backbone interact. energy: -0.605 local terms energy: -219.243605 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -509.680814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.680814 (E_RNA) where: Base-Base interactions energy: -326.899 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.546 local terms energy: -182.235642 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -38.117 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -508.399795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.399795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.399795 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -153.116 Base-Backbone interact. energy: 0.915 local terms energy: -207.719570 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -395.252575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252575 (E_RNA) where: Base-Base interactions energy: -228.054 where: short stacking energy: -131.140 Base-Backbone interact. energy: -1.482 local terms energy: -165.715944 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -223.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611033 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.749 local terms energy: -134.054069 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -345.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.122020 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -102.768 Base-Backbone interact. energy: -1.311 local terms energy: -139.138118 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -10.556 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -843.144981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.144981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.144981 (E_RNA) where: Base-Base interactions energy: -576.237 where: short stacking energy: -232.198 Base-Backbone interact. energy: -1.504 local terms energy: -265.403839 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -807.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.793838 (E_RNA) where: Base-Base interactions energy: -530.661 where: short stacking energy: -232.285 Base-Backbone interact. energy: -2.970 local terms energy: -274.162483 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -807.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.727737 (E_RNA) where: Base-Base interactions energy: -567.833 where: short stacking energy: -246.764 Base-Backbone interact. energy: -0.483 local terms energy: -239.411529 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -78.690 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -792.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.460229 (E_RNA) where: Base-Base interactions energy: -538.872 where: short stacking energy: -241.704 Base-Backbone interact. energy: -0.507 local terms energy: -253.081047 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -692.700826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.700826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.700826 (E_RNA) where: Base-Base interactions energy: -464.224 where: short stacking energy: -203.901 Base-Backbone interact. energy: 2.347 local terms energy: -230.823561 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -505.029644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.029644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029644 (E_RNA) where: Base-Base interactions energy: -315.960 where: short stacking energy: -147.273 Base-Backbone interact. energy: -1.218 local terms energy: -187.850764 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -495.113755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113755 (E_RNA) where: Base-Base interactions energy: -294.924 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.324 local terms energy: -199.865425 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -370.717577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.717577 (E_RNA) where: Base-Base interactions energy: -198.958 where: short stacking energy: -103.391 Base-Backbone interact. energy: 5.005 local terms energy: -176.764915 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -387.176711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.176711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.176711 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -125.860 Base-Backbone interact. energy: -0.894 local terms energy: -159.608165 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -19.360 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -209.532615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.532615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.532615 (E_RNA) where: Base-Base interactions energy: -77.316 where: short stacking energy: -68.265 Base-Backbone interact. energy: -1.048 local terms energy: -131.168541 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: 8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -852.514234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.514234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.514234 (E_RNA) where: Base-Base interactions energy: -590.540 where: short stacking energy: -236.743 Base-Backbone interact. energy: -0.711 local terms energy: -261.263192 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -805.639471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.639471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.639471 (E_RNA) where: Base-Base interactions energy: -547.340 where: short stacking energy: -225.558 Base-Backbone interact. energy: -3.406 local terms energy: -254.892775 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -65.298 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -806.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.503661 (E_RNA) where: Base-Base interactions energy: -536.498 where: short stacking energy: -236.710 Base-Backbone interact. energy: -2.294 local terms energy: -267.711650 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -715.812288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.812288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.812288 (E_RNA) where: Base-Base interactions energy: -472.255 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.073 local terms energy: -242.484140 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -767.127838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.127838 (E_RNA) where: Base-Base interactions energy: -526.342 where: short stacking energy: -242.218 Base-Backbone interact. energy: -0.639 local terms energy: -240.146598 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -78.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -510.762982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762982 (E_RNA) where: Base-Base interactions energy: -324.438 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.550 local terms energy: -185.775423 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -512.878461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878461 (E_RNA) where: Base-Base interactions energy: -319.022 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.508 local terms energy: -193.348743 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -417.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.605470 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -123.871 Base-Backbone interact. energy: -1.655 local terms energy: -178.049240 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -358.413922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.413922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.413922 (E_RNA) where: Base-Base interactions energy: -200.563 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.503 local terms energy: -157.347789 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -206.556869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.556869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.556869 (E_RNA) where: Base-Base interactions energy: -68.601 where: short stacking energy: -58.957 Base-Backbone interact. energy: 0.506 local terms energy: -138.462120 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -860.183235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.183235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.183235 (E_RNA) where: Base-Base interactions energy: -591.251 where: short stacking energy: -244.967 Base-Backbone interact. energy: -2.913 local terms energy: -266.019132 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -72.041 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -786.902590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.902590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902590 (E_RNA) where: Base-Base interactions energy: -529.295 where: short stacking energy: -222.139 Base-Backbone interact. energy: -3.509 local terms energy: -254.098305 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -68.181 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -814.384416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.384416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.384416 (E_RNA) where: Base-Base interactions energy: -560.021 where: short stacking energy: -232.495 Base-Backbone interact. energy: -0.488 local terms energy: -253.875242 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -766.346666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.346666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.346666 (E_RNA) where: Base-Base interactions energy: -510.040 where: short stacking energy: -232.220 Base-Backbone interact. energy: 0.180 local terms energy: -256.486738 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -722.650509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.650509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.650509 (E_RNA) where: Base-Base interactions energy: -495.458 where: short stacking energy: -220.811 Base-Backbone interact. energy: -2.085 local terms energy: -225.107059 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -520.191871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.191871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191871 (E_RNA) where: Base-Base interactions energy: -321.260 where: short stacking energy: -150.609 Base-Backbone interact. energy: -1.106 local terms energy: -197.826029 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -23.696 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.309038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.309038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.309038 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -153.220 Base-Backbone interact. energy: -1.300 local terms energy: -191.832283 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -30.158 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -417.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.474095 (E_RNA) where: Base-Base interactions energy: -240.539 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.989 local terms energy: -175.946129 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -28.428 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -380.871239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.871239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871239 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.711 local terms energy: -172.174623 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -20.347 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: 124 Temperature: 1.350000 Total energy: -216.510984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.510984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510984 (E_RNA) where: Base-Base interactions energy: -79.767 where: short stacking energy: -58.544 Base-Backbone interact. energy: 2.525 local terms energy: -139.269376 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -862.052093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.052093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.052093 (E_RNA) where: Base-Base interactions energy: -595.745 where: short stacking energy: -238.313 Base-Backbone interact. energy: -1.494 local terms energy: -264.813131 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -65.594 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -844.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.281595 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -250.540 Base-Backbone interact. energy: -1.063 local terms energy: -264.981930 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -72.806 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -791.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.386816 (E_RNA) where: Base-Base interactions energy: -541.737 where: short stacking energy: -209.000 Base-Backbone interact. energy: -0.418 local terms energy: -249.231460 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -750.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.750583 (E_RNA) where: Base-Base interactions energy: -502.894 where: short stacking energy: -217.592 Base-Backbone interact. energy: -1.304 local terms energy: -246.552519 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -713.865583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.865583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.865583 (E_RNA) where: Base-Base interactions energy: -471.248 where: short stacking energy: -211.359 Base-Backbone interact. energy: -0.291 local terms energy: -242.326700 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -62.229 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -514.033159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033159 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -144.515 Base-Backbone interact. energy: -1.673 local terms energy: -195.463371 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -30.287 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -488.590801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590801 (E_RNA) where: Base-Base interactions energy: -298.431 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.818 local terms energy: -189.340917 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -423.661236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.661236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.661236 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -125.554 Base-Backbone interact. energy: -0.510 local terms energy: -166.554540 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -384.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.397277 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -104.200 Base-Backbone interact. energy: -1.272 local terms energy: -179.057760 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -211.705210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.705210 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -63.410 Base-Backbone interact. energy: 0.741 local terms energy: -141.298988 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -855.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.759559 (E_RNA) where: Base-Base interactions energy: -581.600 where: short stacking energy: -244.378 Base-Backbone interact. energy: 0.266 local terms energy: -274.424683 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -62.230 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: 126 Temperature: 0.950000 Total energy: -854.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.704259 (E_RNA) where: Base-Base interactions energy: -578.579 where: short stacking energy: -262.730 Base-Backbone interact. energy: -2.158 local terms energy: -273.967331 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -79.765 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -759.917585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.917585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.917585 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.100 local terms energy: -259.988331 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -63.237 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -764.820798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.820798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.820798 (E_RNA) where: Base-Base interactions energy: -525.470 where: short stacking energy: -212.021 Base-Backbone interact. energy: -1.468 local terms energy: -237.882840 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -66.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -700.466821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.466821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.466821 (E_RNA) where: Base-Base interactions energy: -469.760 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.988 local terms energy: -229.718089 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.017497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017497 (E_RNA) where: Base-Base interactions energy: -353.102 where: short stacking energy: -175.529 Base-Backbone interact. energy: 1.072 local terms energy: -182.986844 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -33.244 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -474.297057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.297057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297057 (E_RNA) where: Base-Base interactions energy: -273.651 where: short stacking energy: -123.496 Base-Backbone interact. energy: -0.194 local terms energy: -200.452340 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -465.992481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.992481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992481 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.346 local terms energy: -183.856698 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -24.554 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -322.743531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.743531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743531 (E_RNA) where: Base-Base interactions energy: -168.543 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.797 local terms energy: -153.403435 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -243.538639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.538639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.538639 (E_RNA) where: Base-Base interactions energy: -92.119 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.461 local terms energy: -150.959067 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -865.154546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.154546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154546 (E_RNA) where: Base-Base interactions energy: -601.971 where: short stacking energy: -242.158 Base-Backbone interact. energy: -2.244 local terms energy: -260.939134 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -847.254012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.254012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.254012 (E_RNA) where: Base-Base interactions energy: -572.854 where: short stacking energy: -246.434 Base-Backbone interact. energy: 0.262 local terms energy: -274.661338 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -752.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.286040 (E_RNA) where: Base-Base interactions energy: -498.232 where: short stacking energy: -227.996 Base-Backbone interact. energy: 1.883 local terms energy: -255.937514 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -735.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.785903 (E_RNA) where: Base-Base interactions energy: -493.015 where: short stacking energy: -206.009 Base-Backbone interact. energy: -1.489 local terms energy: -241.281018 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -61.352 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -685.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.616329 (E_RNA) where: Base-Base interactions energy: -456.208 where: short stacking energy: -217.179 Base-Backbone interact. energy: 1.751 local terms energy: -231.159465 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -57.356 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -551.249344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249344 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -178.453 Base-Backbone interact. energy: -2.687 local terms energy: -200.469698 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -496.211390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.211390 (E_RNA) where: Base-Base interactions energy: -298.512 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.626 local terms energy: -197.073241 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -462.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.363673 (E_RNA) where: Base-Base interactions energy: -297.764 where: short stacking energy: -135.474 Base-Backbone interact. energy: 0.019 local terms energy: -164.618392 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -338.253549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.253549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.253549 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -109.824 Base-Backbone interact. energy: 0.356 local terms energy: -159.214831 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -224.705208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705208 (E_RNA) where: Base-Base interactions energy: -99.617 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.995 local terms energy: -124.093498 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -855.412344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.412344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.412344 (E_RNA) where: Base-Base interactions energy: -592.308 where: short stacking energy: -246.548 Base-Backbone interact. energy: -0.803 local terms energy: -262.301669 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -72.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -840.297470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.297470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.297470 (E_RNA) where: Base-Base interactions energy: -567.103 where: short stacking energy: -254.313 Base-Backbone interact. energy: -0.438 local terms energy: -272.756420 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -779.603219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.603219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.603219 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -235.141 Base-Backbone interact. energy: -1.111 local terms energy: -257.176227 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -737.569096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.569096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.569096 (E_RNA) where: Base-Base interactions energy: -511.988 where: short stacking energy: -240.594 Base-Backbone interact. energy: 0.096 local terms energy: -225.676472 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -651.291488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.291488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.291488 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -182.236 Base-Backbone interact. energy: -1.954 local terms energy: -211.609267 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.061 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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -537.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608629 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.219 local terms energy: -216.936411 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -484.356907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356907 (E_RNA) where: Base-Base interactions energy: -312.232 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.586 local terms energy: -171.539592 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -446.268789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.268789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.268789 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.371 local terms energy: -170.452053 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -323.683395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.683395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683395 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -94.894 Base-Backbone interact. energy: 0.012 local terms energy: -145.205278 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -231.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325704 (E_RNA) where: Base-Base interactions energy: -88.765 where: short stacking energy: -81.321 Base-Backbone interact. energy: 0.652 local terms energy: -143.213548 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -855.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.221676 (E_RNA) where: Base-Base interactions energy: -593.625 where: short stacking energy: -242.808 Base-Backbone interact. energy: -0.416 local terms energy: -261.180833 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -69.624 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -857.887821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.887821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.887821 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -259.012 Base-Backbone interact. energy: -0.866 local terms energy: -261.599123 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -786.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.271874 (E_RNA) where: Base-Base interactions energy: -532.364 where: short stacking energy: -230.648 Base-Backbone interact. energy: -1.307 local terms energy: -252.601397 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -702.969740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.969740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.969740 (E_RNA) where: Base-Base interactions energy: -473.099 where: short stacking energy: -218.060 Base-Backbone interact. energy: -1.343 local terms energy: -228.527058 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -695.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.104420 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -205.407 Base-Backbone interact. energy: -0.374 local terms energy: -231.325378 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -530.523652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.523652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.523652 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -163.223 Base-Backbone interact. energy: 0.033 local terms energy: -213.225704 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -470.058320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058320 (E_RNA) where: Base-Base interactions energy: -285.572 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.496 local terms energy: -183.991156 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -447.923977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.923977 (E_RNA) where: Base-Base interactions energy: -268.473 where: short stacking energy: -124.096 Base-Backbone interact. energy: -1.345 local terms energy: -178.106019 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -21.861 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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -347.273885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.273885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273885 (E_RNA) where: Base-Base interactions energy: -186.622 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.510 local terms energy: -160.141705 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -15.395 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: 129 Temperature: 1.350000 Total energy: -224.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.761043 (E_RNA) where: Base-Base interactions energy: -99.700 where: short stacking energy: -97.415 Base-Backbone interact. energy: 0.780 local terms energy: -125.840773 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -8.290 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -866.664664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.664664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.664664 (E_RNA) where: Base-Base interactions energy: -580.665 where: short stacking energy: -261.584 Base-Backbone interact. energy: 0.145 local terms energy: -286.144809 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -843.042317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.042317 (E_RNA) where: Base-Base interactions energy: -591.417 where: short stacking energy: -250.803 Base-Backbone interact. energy: 1.251 local terms energy: -252.876580 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -72.277 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -786.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.352156 (E_RNA) where: Base-Base interactions energy: -538.339 where: short stacking energy: -234.445 Base-Backbone interact. energy: 0.054 local terms energy: -248.066644 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -712.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.005630 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -216.100 Base-Backbone interact. energy: -0.245 local terms energy: -237.819114 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -700.744106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.744106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.744106 (E_RNA) where: Base-Base interactions energy: -452.394 where: short stacking energy: -211.112 Base-Backbone interact. energy: 0.141 local terms energy: -248.490440 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -524.374061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374061 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -153.601 Base-Backbone interact. energy: -1.089 local terms energy: -198.083234 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -478.962099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.962099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.962099 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -150.109 Base-Backbone interact. energy: -1.163 local terms energy: -172.331141 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -26.551 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -422.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849895 (E_RNA) where: Base-Base interactions energy: -259.507 where: short stacking energy: -133.474 Base-Backbone interact. energy: 2.013 local terms energy: -165.355194 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -303.059631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.059631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.059631 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -99.959 Base-Backbone interact. energy: 7.466 local terms energy: -143.778826 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -4.509 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -206.100670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.100670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.100670 (E_RNA) where: Base-Base interactions energy: -77.858 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.393 local terms energy: -127.849727 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -867.351672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.351672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.351672 (E_RNA) where: Base-Base interactions energy: -594.677 where: short stacking energy: -255.590 Base-Backbone interact. energy: -1.069 local terms energy: -271.605747 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -78.074 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -839.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.562423 (E_RNA) where: Base-Base interactions energy: -579.506 where: short stacking energy: -233.887 Base-Backbone interact. energy: -1.274 local terms energy: -258.783266 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -63.268 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: 131 Temperature: 1.000000 Total energy: -778.085425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.085425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.085425 (E_RNA) where: Base-Base interactions energy: -539.957 where: short stacking energy: -235.530 Base-Backbone interact. energy: -1.039 local terms energy: -237.088703 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -736.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.668822 (E_RNA) where: Base-Base interactions energy: -476.905 where: short stacking energy: -222.272 Base-Backbone interact. energy: -0.567 local terms energy: -259.196973 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -688.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.635017 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -202.584 Base-Backbone interact. energy: -3.542 local terms energy: -228.876658 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -53.790 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.675209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675209 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -152.497 Base-Backbone interact. energy: -1.473 local terms energy: -205.892006 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -489.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.196077 (E_RNA) where: Base-Base interactions energy: -300.243 where: short stacking energy: -150.739 Base-Backbone interact. energy: -1.213 local terms energy: -187.740097 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -32.738 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -433.248448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.248448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.248448 (E_RNA) where: Base-Base interactions energy: -253.200 where: short stacking energy: -109.641 Base-Backbone interact. energy: -1.042 local terms energy: -179.006729 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -317.019181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.019181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.019181 (E_RNA) where: Base-Base interactions energy: -158.590 where: short stacking energy: -96.416 Base-Backbone interact. energy: -1.669 local terms energy: -156.759457 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -14.723 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -210.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.329219 (E_RNA) where: Base-Base interactions energy: -80.673 where: short stacking energy: -70.413 Base-Backbone interact. energy: 0.391 local terms energy: -130.047382 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -866.923222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.923222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.923222 (E_RNA) where: Base-Base interactions energy: -599.261 where: short stacking energy: -250.235 Base-Backbone interact. energy: -1.770 local terms energy: -265.892423 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -851.665051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.665051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.665051 (E_RNA) where: Base-Base interactions energy: -584.998 where: short stacking energy: -263.147 Base-Backbone interact. energy: -0.188 local terms energy: -266.479542 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -83.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -784.307373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.307373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.307373 (E_RNA) where: Base-Base interactions energy: -535.099 where: short stacking energy: -225.287 Base-Backbone interact. energy: -0.991 local terms energy: -248.216685 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -68.132 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -774.032439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.032439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.032439 (E_RNA) where: Base-Base interactions energy: -509.561 where: short stacking energy: -246.760 Base-Backbone interact. energy: -2.019 local terms energy: -262.451599 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -683.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.284125 (E_RNA) where: Base-Base interactions energy: -467.169 where: short stacking energy: -195.446 Base-Backbone interact. energy: -0.907 local terms energy: -215.208004 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -530.520463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520463 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -175.130 Base-Backbone interact. energy: 1.341 local terms energy: -204.879989 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -42.684 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -481.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211813 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.618 local terms energy: -183.901658 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -28.566 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -450.287476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.287476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287476 (E_RNA) where: Base-Base interactions energy: -284.029 where: short stacking energy: -146.431 Base-Backbone interact. energy: -1.023 local terms energy: -165.235478 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -348.823703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823703 (E_RNA) where: Base-Base interactions energy: -178.341 where: short stacking energy: -104.387 Base-Backbone interact. energy: 0.352 local terms energy: -170.834829 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -12.156 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -199.840389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.840389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.840389 (E_RNA) where: Base-Base interactions energy: -76.740 where: short stacking energy: -69.526 Base-Backbone interact. energy: 0.458 local terms energy: -123.557845 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -868.453996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.453996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.453996 (E_RNA) where: Base-Base interactions energy: -598.821 where: short stacking energy: -255.677 Base-Backbone interact. energy: -1.111 local terms energy: -268.522609 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -68.237 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: 133 Temperature: 0.950000 Total energy: -834.341495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.341495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.341495 (E_RNA) where: Base-Base interactions energy: -570.569 where: short stacking energy: -256.875 Base-Backbone interact. energy: -0.251 local terms energy: -263.521517 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -79.195 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -775.898591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.898591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.898591 (E_RNA) where: Base-Base interactions energy: -531.627 where: short stacking energy: -234.663 Base-Backbone interact. energy: -1.698 local terms energy: -242.573744 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -71.856 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -763.559642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.559642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.559642 (E_RNA) where: Base-Base interactions energy: -500.235 where: short stacking energy: -228.286 Base-Backbone interact. energy: -1.133 local terms energy: -262.191763 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -704.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.446305 (E_RNA) where: Base-Base interactions energy: -467.030 where: short stacking energy: -205.477 Base-Backbone interact. energy: -1.389 local terms energy: -236.027126 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -548.926626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926626 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -177.312 Base-Backbone interact. energy: 0.485 local terms energy: -204.592056 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -42.365 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -510.636602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.636602 (E_RNA) where: Base-Base interactions energy: -317.541 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.659 local terms energy: -192.435990 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -28.573 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -448.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.393377 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.630 local terms energy: -176.624999 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -335.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.515877 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -117.388 Base-Backbone interact. energy: 0.996 local terms energy: -146.301197 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -12.996 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -225.918793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.918793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.918793 (E_RNA) where: Base-Base interactions energy: -95.474 where: short stacking energy: -48.984 Base-Backbone interact. energy: 3.272 local terms energy: -133.716537 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -16.242 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -860.979742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.979742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.979742 (E_RNA) where: Base-Base interactions energy: -589.544 where: short stacking energy: -257.854 Base-Backbone interact. energy: -0.600 local terms energy: -270.835617 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -79.667 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -831.155361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.155361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.155361 (E_RNA) where: Base-Base interactions energy: -566.902 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.885 local terms energy: -263.368418 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -65.533 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -799.854594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.854594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.854594 (E_RNA) where: Base-Base interactions energy: -536.351 where: short stacking energy: -239.725 Base-Backbone interact. energy: -1.345 local terms energy: -262.159264 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -725.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.273463 (E_RNA) where: Base-Base interactions energy: -481.946 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.644 local terms energy: -242.683390 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -71.411 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -680.035006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.035006 (E_RNA) where: Base-Base interactions energy: -461.356 where: short stacking energy: -189.839 Base-Backbone interact. energy: -0.867 local terms energy: -217.812077 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -554.324412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324412 (E_RNA) where: Base-Base interactions energy: -334.787 where: short stacking energy: -163.082 Base-Backbone interact. energy: -1.163 local terms energy: -218.374218 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -38.155 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -541.457569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457569 (E_RNA) where: Base-Base interactions energy: -333.891 where: short stacking energy: -178.663 Base-Backbone interact. energy: 0.765 local terms energy: -208.331438 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -414.368819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.368819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.368819 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.595 local terms energy: -169.781278 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -332.060580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060580 (E_RNA) where: Base-Base interactions energy: -177.263 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.878 local terms energy: -153.919709 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -210.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749326 (E_RNA) where: Base-Base interactions energy: -87.352 where: short stacking energy: -67.232 Base-Backbone interact. energy: 0.446 local terms energy: -123.843406 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: 2.661 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -860.598160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.598160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.598160 (E_RNA) where: Base-Base interactions energy: -580.596 where: short stacking energy: -245.888 Base-Backbone interact. energy: -2.134 local terms energy: -277.868057 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -783.942148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.942148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.942148 (E_RNA) where: Base-Base interactions energy: -528.626 where: short stacking energy: -226.758 Base-Backbone interact. energy: -2.143 local terms energy: -253.172979 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -818.431831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.431831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431831 (E_RNA) where: Base-Base interactions energy: -569.243 where: short stacking energy: -250.463 Base-Backbone interact. energy: -1.126 local terms energy: -248.062113 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -74.123 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: 135 Temperature: 1.050000 Total energy: -739.959746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.959746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.959746 (E_RNA) where: Base-Base interactions energy: -502.969 where: short stacking energy: -229.381 Base-Backbone interact. energy: -1.089 local terms energy: -235.901784 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -67.401 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -661.135632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.135632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.135632 (E_RNA) where: Base-Base interactions energy: -447.663 where: short stacking energy: -187.587 Base-Backbone interact. energy: -1.663 local terms energy: -211.809811 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -42.677 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -545.914999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914999 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.301 local terms energy: -210.877482 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -528.697352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.697352 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -164.099 Base-Backbone interact. energy: 2.722 local terms energy: -194.615207 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -33.256 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -363.400422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400422 (E_RNA) where: Base-Base interactions energy: -197.898 where: short stacking energy: -116.926 Base-Backbone interact. energy: 0.766 local terms energy: -166.267571 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -312.745214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745214 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -81.711 Base-Backbone interact. energy: -1.749 local terms energy: -152.248028 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: 3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -251.775280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775280 (E_RNA) where: Base-Base interactions energy: -109.730 where: short stacking energy: -75.395 Base-Backbone interact. energy: 0.061 local terms energy: -142.105816 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -860.802503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.802503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.802503 (E_RNA) where: Base-Base interactions energy: -591.834 where: short stacking energy: -243.962 Base-Backbone interact. energy: -2.338 local terms energy: -266.630780 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -791.459465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.459465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.459465 (E_RNA) where: Base-Base interactions energy: -543.525 where: short stacking energy: -244.886 Base-Backbone interact. energy: -2.232 local terms energy: -245.702219 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -813.291320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.291320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.291320 (E_RNA) where: Base-Base interactions energy: -560.197 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.843 local terms energy: -251.250385 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -740.533518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.533518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.533518 (E_RNA) where: Base-Base interactions energy: -483.188 where: short stacking energy: -234.961 Base-Backbone interact. energy: -0.670 local terms energy: -256.675174 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -677.507587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.507587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.507587 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -213.693 Base-Backbone interact. energy: 2.477 local terms energy: -227.425240 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -558.594833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594833 (E_RNA) where: Base-Base interactions energy: -355.515 where: short stacking energy: -165.730 Base-Backbone interact. energy: 1.279 local terms energy: -204.358124 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -35.417 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -495.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.630038 (E_RNA) where: Base-Base interactions energy: -310.269 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.022 local terms energy: -185.338990 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -359.963593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963593 (E_RNA) where: Base-Base interactions energy: -210.683 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.398 local terms energy: -148.882388 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -304.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654798 (E_RNA) where: Base-Base interactions energy: -157.339 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.409 local terms energy: -146.906413 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -8.783 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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -202.377938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.377938 (E_RNA) where: Base-Base interactions energy: -80.286 where: short stacking energy: -69.671 Base-Backbone interact. energy: 1.963 local terms energy: -124.054977 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -848.146673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.146673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.146673 (E_RNA) where: Base-Base interactions energy: -571.142 where: short stacking energy: -255.077 Base-Backbone interact. energy: -0.279 local terms energy: -276.725508 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -812.452582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.452582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.452582 (E_RNA) where: Base-Base interactions energy: -560.182 where: short stacking energy: -239.081 Base-Backbone interact. energy: -1.419 local terms energy: -250.851044 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -68.356 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -812.795509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.795509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.795509 (E_RNA) where: Base-Base interactions energy: -549.879 where: short stacking energy: -239.596 Base-Backbone interact. energy: -1.008 local terms energy: -261.908149 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -753.951219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.951219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.951219 (E_RNA) where: Base-Base interactions energy: -500.273 where: short stacking energy: -242.591 Base-Backbone interact. energy: 2.103 local terms energy: -255.781623 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -69.246 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: 137 Temperature: 1.100000 Total energy: -695.647817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.647817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.647817 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -201.912 Base-Backbone interact. energy: -0.320 local terms energy: -220.578171 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -534.986971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986971 (E_RNA) where: Base-Base interactions energy: -315.515 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.737 local terms energy: -218.734235 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -486.750817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.750817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.750817 (E_RNA) where: Base-Base interactions energy: -309.279 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.866 local terms energy: -176.605136 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -344.940915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.940915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.940915 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -96.497 Base-Backbone interact. energy: -1.397 local terms energy: -176.497897 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -19.763 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -286.464862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.464862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.464862 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -79.413 Base-Backbone interact. energy: -1.765 local terms energy: -142.095398 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -6.982 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -207.776847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776847 (E_RNA) where: Base-Base interactions energy: -75.749 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.041 local terms energy: -131.986594 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: 8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -809.798318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.798318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.798318 (E_RNA) where: Base-Base interactions energy: -566.330 where: short stacking energy: -263.600 Base-Backbone interact. energy: 0.540 local terms energy: -244.008087 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -821.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.964830 (E_RNA) where: Base-Base interactions energy: -559.723 where: short stacking energy: -234.885 Base-Backbone interact. energy: -1.090 local terms energy: -261.151200 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -77.137 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -802.262388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.262388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.262388 (E_RNA) where: Base-Base interactions energy: -569.612 where: short stacking energy: -232.803 Base-Backbone interact. energy: 0.607 local terms energy: -233.256771 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -69.959 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -753.967124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.967124 (E_RNA) where: Base-Base interactions energy: -515.158 where: short stacking energy: -231.347 Base-Backbone interact. energy: -1.193 local terms energy: -237.615397 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -63.229 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -691.516954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.516954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.516954 (E_RNA) where: Base-Base interactions energy: -459.149 where: short stacking energy: -195.802 Base-Backbone interact. energy: -0.819 local terms energy: -231.548794 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -57.568 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -545.674269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674269 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -178.687 Base-Backbone interact. energy: -1.616 local terms energy: -187.190080 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -37.241 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -479.551717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.551717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551717 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.721 local terms energy: -188.662617 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -34.125 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: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -373.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.306238 (E_RNA) where: Base-Base interactions energy: -204.013 where: short stacking energy: -109.626 Base-Backbone interact. energy: -1.724 local terms energy: -167.569016 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -345.055965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055965 (E_RNA) where: Base-Base interactions energy: -205.751 where: short stacking energy: -97.323 Base-Backbone interact. energy: 3.279 local terms energy: -142.583608 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -7.290 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -217.107711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.107711 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -60.215 Base-Backbone interact. energy: 2.328 local terms energy: -132.794463 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: 7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -834.507198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.507198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.507198 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -254.062 Base-Backbone interact. energy: -1.032 local terms energy: -271.173041 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -849.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.515351 (E_RNA) where: Base-Base interactions energy: -576.827 where: short stacking energy: -243.032 Base-Backbone interact. energy: -1.111 local terms energy: -271.576959 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -78.623 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -826.079400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.079400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.079400 (E_RNA) where: Base-Base interactions energy: -577.994 where: short stacking energy: -241.515 Base-Backbone interact. energy: -1.774 local terms energy: -246.312103 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -70.738 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -766.156406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.156406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.156406 (E_RNA) where: Base-Base interactions energy: -513.140 where: short stacking energy: -241.661 Base-Backbone interact. energy: -0.939 local terms energy: -252.078209 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -738.364135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.364135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.364135 (E_RNA) where: Base-Base interactions energy: -497.658 where: short stacking energy: -231.151 Base-Backbone interact. energy: -1.685 local terms energy: -239.021826 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -72.167 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -479.582754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582754 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.821 local terms energy: -184.172906 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -19.833 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -501.624066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.624066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.624066 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -153.873 Base-Backbone interact. energy: 1.143 local terms energy: -198.673526 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -35.052 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -365.602760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.602760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.602760 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.960 local terms energy: -182.130421 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -317.639723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639723 (E_RNA) where: Base-Base interactions energy: -166.037 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.589 local terms energy: -151.013641 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -226.811590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.811590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811590 (E_RNA) where: Base-Base interactions energy: -80.434 where: short stacking energy: -72.235 Base-Backbone interact. energy: 7.684 local terms energy: -154.061408 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -0.396 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -820.379866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.379866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.379866 (E_RNA) where: Base-Base interactions energy: -550.421 where: short stacking energy: -247.731 Base-Backbone interact. energy: -1.836 local terms energy: -268.122827 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -818.774902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.774902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.774902 (E_RNA) where: Base-Base interactions energy: -560.846 where: short stacking energy: -238.532 Base-Backbone interact. energy: -0.309 local terms energy: -257.619386 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -71.666 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -801.180735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.180735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.180735 (E_RNA) where: Base-Base interactions energy: -537.737 where: short stacking energy: -259.047 Base-Backbone interact. energy: -1.268 local terms energy: -262.175711 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -792.648460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.648460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.648460 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -242.011 Base-Backbone interact. energy: -0.165 local terms energy: -249.894162 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -732.355917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.355917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.355917 (E_RNA) where: Base-Base interactions energy: -483.547 where: short stacking energy: -212.420 Base-Backbone interact. energy: 2.649 local terms energy: -251.458604 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -65.040 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -511.224766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224766 (E_RNA) where: Base-Base interactions energy: -308.490 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.573 local terms energy: -202.161619 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -495.318781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.318781 (E_RNA) where: Base-Base interactions energy: -305.658 where: short stacking energy: -141.488 Base-Backbone interact. energy: 0.006 local terms energy: -189.666466 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.224 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -362.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.730695 (E_RNA) where: Base-Base interactions energy: -181.222 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.702 local terms energy: -180.806365 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -316.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.167844 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -101.573 Base-Backbone interact. energy: -1.021 local terms energy: -151.408305 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -1.355 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: 140 Temperature: 1.350000 Total energy: -219.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.020139 (E_RNA) where: Base-Base interactions energy: -72.220 where: short stacking energy: -60.425 Base-Backbone interact. energy: -2.168 local terms energy: -144.631597 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: 15.561 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: 141 Temperature: 0.900000 Total energy: -832.521473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.521473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.521473 (E_RNA) where: Base-Base interactions energy: -567.009 where: short stacking energy: -252.464 Base-Backbone interact. energy: -0.141 local terms energy: -265.370722 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -73.905 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -841.386610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.386610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.386610 (E_RNA) where: Base-Base interactions energy: -575.929 where: short stacking energy: -252.936 Base-Backbone interact. energy: -0.962 local terms energy: -264.495942 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -782.017449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.017449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.017449 (E_RNA) where: Base-Base interactions energy: -518.988 where: short stacking energy: -237.151 Base-Backbone interact. energy: 0.301 local terms energy: -263.330664 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -787.382519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.382519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.382519 (E_RNA) where: Base-Base interactions energy: -549.004 where: short stacking energy: -233.969 Base-Backbone interact. energy: -1.649 local terms energy: -236.729873 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -682.723445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.723445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.723445 (E_RNA) where: Base-Base interactions energy: -454.922 where: short stacking energy: -206.361 Base-Backbone interact. energy: -0.626 local terms energy: -227.175514 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.704597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.704597 (E_RNA) where: Base-Base interactions energy: -320.511 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.614 local terms energy: -209.578998 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -518.185199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.185199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185199 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.958 local terms energy: -206.554653 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -368.351618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.351618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.351618 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -111.966 Base-Backbone interact. energy: -1.111 local terms energy: -185.845942 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -320.878584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878584 (E_RNA) where: Base-Base interactions energy: -163.096 where: short stacking energy: -80.609 Base-Backbone interact. energy: -2.006 local terms energy: -155.777061 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -1.751 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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -222.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638129 (E_RNA) where: Base-Base interactions energy: -74.834 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.809 local terms energy: -146.995410 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -824.684959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.684959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.684959 (E_RNA) where: Base-Base interactions energy: -559.222 where: short stacking energy: -234.061 Base-Backbone interact. energy: -2.417 local terms energy: -263.045725 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -836.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.395356 (E_RNA) where: Base-Base interactions energy: -569.585 where: short stacking energy: -236.996 Base-Backbone interact. energy: -2.200 local terms energy: -264.611037 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -74.001 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -776.726692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.726692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.726692 (E_RNA) where: Base-Base interactions energy: -542.021 where: short stacking energy: -232.529 Base-Backbone interact. energy: -0.828 local terms energy: -233.877683 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -67.347 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -757.847520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.847520 (E_RNA) where: Base-Base interactions energy: -497.315 where: short stacking energy: -234.194 Base-Backbone interact. energy: -0.255 local terms energy: -260.276939 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -689.394959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.394959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.394959 (E_RNA) where: Base-Base interactions energy: -471.787 where: short stacking energy: -199.774 Base-Backbone interact. energy: -0.374 local terms energy: -217.234396 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.361515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.361515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361515 (E_RNA) where: Base-Base interactions energy: -338.095 where: short stacking energy: -172.611 Base-Backbone interact. energy: 1.255 local terms energy: -200.522383 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -45.833 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -480.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115904 (E_RNA) where: Base-Base interactions energy: -294.105 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.582 local terms energy: -185.428964 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -358.184960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184960 (E_RNA) where: Base-Base interactions energy: -179.757 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.135 local terms energy: -178.293276 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -13.917 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -329.115555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.115555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.115555 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -94.282 Base-Backbone interact. energy: 0.188 local terms energy: -151.348742 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -214.105101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.105101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.105101 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.715 local terms energy: -128.825345 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: 6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -824.378838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.378838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.378838 (E_RNA) where: Base-Base interactions energy: -559.831 where: short stacking energy: -243.730 Base-Backbone interact. energy: -1.063 local terms energy: -263.484692 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -71.281 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -835.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.450240 (E_RNA) where: Base-Base interactions energy: -581.672 where: short stacking energy: -263.398 Base-Backbone interact. energy: -0.306 local terms energy: -253.471517 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -80.453 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -779.978346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.978346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.978346 (E_RNA) where: Base-Base interactions energy: -527.807 where: short stacking energy: -229.407 Base-Backbone interact. energy: -2.446 local terms energy: -249.724855 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -747.214014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.214014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.214014 (E_RNA) where: Base-Base interactions energy: -491.033 where: short stacking energy: -212.526 Base-Backbone interact. energy: -1.912 local terms energy: -254.269729 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -687.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.677684 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -210.834 Base-Backbone interact. energy: 0.003 local terms energy: -226.811288 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -552.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708496 (E_RNA) where: Base-Base interactions energy: -342.952 where: short stacking energy: -163.659 Base-Backbone interact. energy: -1.007 local terms energy: -208.750190 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -487.106602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106602 (E_RNA) where: Base-Base interactions energy: -286.054 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.602 local terms energy: -200.450512 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -359.149051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149051 (E_RNA) where: Base-Base interactions energy: -187.768 where: short stacking energy: -104.607 Base-Backbone interact. energy: 0.878 local terms energy: -172.258186 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -18.609 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -355.265624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.265624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.265624 (E_RNA) where: Base-Base interactions energy: -182.155 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.890 local terms energy: -172.220175 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -223.431241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.431241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431241 (E_RNA) where: Base-Base interactions energy: -78.193 where: short stacking energy: -73.939 Base-Backbone interact. energy: -1.019 local terms energy: -144.218348 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -833.936972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.936972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.936972 (E_RNA) where: Base-Base interactions energy: -563.248 where: short stacking energy: -253.496 Base-Backbone interact. energy: -3.359 local terms energy: -267.329797 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -842.090664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.090664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.090664 (E_RNA) where: Base-Base interactions energy: -602.059 where: short stacking energy: -254.617 Base-Backbone interact. energy: -0.613 local terms energy: -239.418921 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -79.118 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -821.499121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.499121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.499121 (E_RNA) where: Base-Base interactions energy: -558.541 where: short stacking energy: -240.523 Base-Backbone interact. energy: -1.720 local terms energy: -261.239012 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -69.936 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -737.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.802066 (E_RNA) where: Base-Base interactions energy: -483.161 where: short stacking energy: -227.637 Base-Backbone interact. energy: -0.358 local terms energy: -254.282903 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -68.790 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -677.505503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.505503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.505503 (E_RNA) where: Base-Base interactions energy: -453.059 where: short stacking energy: -197.399 Base-Backbone interact. energy: 0.592 local terms energy: -225.039426 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -511.729252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.729252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729252 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -158.061 Base-Backbone interact. energy: -1.400 local terms energy: -197.429619 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -482.275490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.275490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.275490 (E_RNA) where: Base-Base interactions energy: -304.074 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.930 local terms energy: -177.271206 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -26.036 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -385.087532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087532 (E_RNA) where: Base-Base interactions energy: -219.413 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.076 local terms energy: -165.599277 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -304.446876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.446876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.446876 (E_RNA) where: Base-Base interactions energy: -163.271 where: short stacking energy: -103.753 Base-Backbone interact. energy: 0.947 local terms energy: -142.122731 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: 3.842 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -224.021244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021244 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -59.868 Base-Backbone interact. energy: -0.876 local terms energy: -151.669734 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -6.904 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -839.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.659557 (E_RNA) where: Base-Base interactions energy: -557.764 where: short stacking energy: -247.342 Base-Backbone interact. energy: -1.870 local terms energy: -280.025118 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -841.028223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.028223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.028223 (E_RNA) where: Base-Base interactions energy: -581.043 where: short stacking energy: -246.851 Base-Backbone interact. energy: -0.516 local terms energy: -259.468493 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -817.543827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.543827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.543827 (E_RNA) where: Base-Base interactions energy: -556.872 where: short stacking energy: -228.662 Base-Backbone interact. energy: -0.808 local terms energy: -259.864478 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -68.357 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -742.163930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.163930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.163930 (E_RNA) where: Base-Base interactions energy: -500.263 where: short stacking energy: -234.857 Base-Backbone interact. energy: -0.775 local terms energy: -241.126180 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -660.488762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.488762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.488762 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -188.782 Base-Backbone interact. energy: -3.668 local terms energy: -216.838406 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -48.268 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -531.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.999944 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -173.694 Base-Backbone interact. energy: 0.197 local terms energy: -205.830432 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.678899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.678899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678899 (E_RNA) where: Base-Base interactions energy: -306.816 where: short stacking energy: -147.526 Base-Backbone interact. energy: 0.141 local terms energy: -179.003757 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -434.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.651000 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -133.931 Base-Backbone interact. energy: -1.938 local terms energy: -172.643041 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -335.862888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.862888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.862888 (E_RNA) where: Base-Base interactions energy: -167.172 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.897 local terms energy: -167.793434 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -10.816 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -211.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.417767 (E_RNA) where: Base-Base interactions energy: -73.599 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.573 local terms energy: -137.246279 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: 5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -881.860323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.860323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.860323 (E_RNA) where: Base-Base interactions energy: -622.728 where: short stacking energy: -263.467 Base-Backbone interact. energy: 0.308 local terms energy: -259.440875 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -858.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.702757 (E_RNA) where: Base-Base interactions energy: -584.494 where: short stacking energy: -260.125 Base-Backbone interact. energy: -1.227 local terms energy: -272.981759 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -826.023140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.023140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.023140 (E_RNA) where: Base-Base interactions energy: -570.337 where: short stacking energy: -253.594 Base-Backbone interact. energy: -1.146 local terms energy: -254.540595 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -74.939 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: 146 Temperature: 1.050000 Total energy: -697.287743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287743 (E_RNA) where: Base-Base interactions energy: -451.233 where: short stacking energy: -198.602 Base-Backbone interact. energy: 0.165 local terms energy: -246.219631 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -637.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.432032 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.264 local terms energy: -211.293893 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -540.840796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840796 (E_RNA) where: Base-Base interactions energy: -333.571 where: short stacking energy: -160.983 Base-Backbone interact. energy: 1.185 local terms energy: -208.455256 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -493.345271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345271 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.752 local terms energy: -185.007152 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -397.627245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.627245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627245 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -113.183 Base-Backbone interact. energy: -2.360 local terms energy: -168.743594 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -13.509 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -331.247487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247487 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.403 local terms energy: -147.930701 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -227.070191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.070191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.070191 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -48.816 Base-Backbone interact. energy: 1.161 local terms energy: -148.991691 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: 17.322 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: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -886.427545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.427545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.427545 (E_RNA) where: Base-Base interactions energy: -609.429 where: short stacking energy: -268.643 Base-Backbone interact. energy: -0.677 local terms energy: -276.321743 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -83.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -850.181597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.181597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.181597 (E_RNA) where: Base-Base interactions energy: -587.066 where: short stacking energy: -241.003 Base-Backbone interact. energy: -2.813 local terms energy: -260.302967 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -807.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.573317 (E_RNA) where: Base-Base interactions energy: -542.462 where: short stacking energy: -229.098 Base-Backbone interact. energy: -0.849 local terms energy: -264.261953 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -655.690767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.690767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.690767 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -193.295 Base-Backbone interact. energy: -0.958 local terms energy: -213.061369 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -695.496207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.496207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.496207 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -214.468 Base-Backbone interact. energy: -1.191 local terms energy: -221.518570 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -555.936307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936307 (E_RNA) where: Base-Base interactions energy: -346.510 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.521 local terms energy: -208.905660 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -39.278 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.550444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.550444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550444 (E_RNA) where: Base-Base interactions energy: -326.739 where: short stacking energy: -148.965 Base-Backbone interact. energy: 3.761 local terms energy: -195.573116 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -365.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.601535 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.453 local terms energy: -166.557212 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -316.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.250695 (E_RNA) where: Base-Base interactions energy: -152.426 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.390 local terms energy: -163.434337 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -279.956841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.956841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.956841 (E_RNA) where: Base-Base interactions energy: -134.796 where: short stacking energy: -71.765 Base-Backbone interact. energy: -1.275 local terms energy: -143.884856 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: 3.362 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -888.427693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.427693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.427693 (E_RNA) where: Base-Base interactions energy: -621.468 where: short stacking energy: -262.638 Base-Backbone interact. energy: 2.396 local terms energy: -269.356137 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -76.167 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -858.371343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.371343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.371343 (E_RNA) where: Base-Base interactions energy: -595.918 where: short stacking energy: -239.340 Base-Backbone interact. energy: -3.147 local terms energy: -259.307201 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -72.251 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -823.310367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.310367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.310367 (E_RNA) where: Base-Base interactions energy: -568.260 where: short stacking energy: -223.672 Base-Backbone interact. energy: -2.769 local terms energy: -252.281271 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -648.106327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.106327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.106327 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -197.771 Base-Backbone interact. energy: -0.058 local terms energy: -218.528986 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -53.775 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -732.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.231061 (E_RNA) where: Base-Base interactions energy: -491.005 where: short stacking energy: -232.307 Base-Backbone interact. energy: -1.197 local terms energy: -240.029036 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -67.211 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -523.775298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775298 (E_RNA) where: Base-Base interactions energy: -316.528 where: short stacking energy: -147.016 Base-Backbone interact. energy: -1.279 local terms energy: -205.968583 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -506.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557068 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -149.889 Base-Backbone interact. energy: -2.464 local terms energy: -190.588422 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -337.680273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.680273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.680273 (E_RNA) where: Base-Base interactions energy: -157.037 where: short stacking energy: -95.299 Base-Backbone interact. energy: 0.491 local terms energy: -181.134860 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -287.592732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.592732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592732 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -86.939 Base-Backbone interact. energy: -0.337 local terms energy: -157.718881 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -298.148273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.148273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.148273 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -95.658 Base-Backbone interact. energy: 0.442 local terms energy: -150.542060 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -870.747644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.747644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.747644 (E_RNA) where: Base-Base interactions energy: -613.577 where: short stacking energy: -252.768 Base-Backbone interact. energy: -0.214 local terms energy: -256.956925 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -79.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -850.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.699677 (E_RNA) where: Base-Base interactions energy: -592.673 where: short stacking energy: -246.183 Base-Backbone interact. energy: -1.743 local terms energy: -256.283412 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -70.430 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -796.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.243109 (E_RNA) where: Base-Base interactions energy: -530.920 where: short stacking energy: -225.265 Base-Backbone interact. energy: -3.249 local terms energy: -262.073911 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -71.584 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: 149 Temperature: 1.050000 Total energy: -743.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.395545 (E_RNA) where: Base-Base interactions energy: -499.324 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.622 local terms energy: -243.450465 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -70.733 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -639.340083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.340083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.340083 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -187.420 Base-Backbone interact. energy: -1.021 local terms energy: -229.624181 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -514.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660182 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -138.246 Base-Backbone interact. energy: 1.792 local terms energy: -191.320463 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -26.049 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -525.206335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206335 (E_RNA) where: Base-Base interactions energy: -343.340 where: short stacking energy: -133.818 Base-Backbone interact. energy: -1.639 local terms energy: -180.227458 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -17.517 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -327.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230873 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.763 local terms energy: -173.032989 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -318.381391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381391 (E_RNA) where: Base-Base interactions energy: -158.751 where: short stacking energy: -91.205 Base-Backbone interact. energy: -1.972 local terms energy: -157.658113 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -7.766 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -325.331423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.331423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.331423 (E_RNA) where: Base-Base interactions energy: -176.117 where: short stacking energy: -95.955 Base-Backbone interact. energy: -2.153 local terms energy: -147.061761 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -872.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.136702 (E_RNA) where: Base-Base interactions energy: -589.142 where: short stacking energy: -254.163 Base-Backbone interact. energy: 1.680 local terms energy: -284.674453 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -80.807 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -858.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.072540 (E_RNA) where: Base-Base interactions energy: -591.595 where: short stacking energy: -244.210 Base-Backbone interact. energy: -1.973 local terms energy: -264.505277 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -801.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.838148 (E_RNA) where: Base-Base interactions energy: -553.776 where: short stacking energy: -226.087 Base-Backbone interact. energy: -0.141 local terms energy: -247.921067 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -68.909 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -756.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.622569 (E_RNA) where: Base-Base interactions energy: -505.196 where: short stacking energy: -226.885 Base-Backbone interact. energy: -1.985 local terms energy: -249.441970 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -72.855 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -679.168982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.168982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.168982 (E_RNA) where: Base-Base interactions energy: -452.199 where: short stacking energy: -201.341 Base-Backbone interact. energy: -0.177 local terms energy: -226.792202 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -53.731 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -503.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464383 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -147.778 Base-Backbone interact. energy: 0.418 local terms energy: -202.909004 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -29.751 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -557.536808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536808 (E_RNA) where: Base-Base interactions energy: -358.852 where: short stacking energy: -163.254 Base-Backbone interact. energy: -2.393 local terms energy: -196.291465 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -33.416 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -322.362907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.362907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.362907 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.628 local terms energy: -166.348317 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -314.910895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.910895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910895 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.060 local terms energy: -126.828016 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -10.479 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -311.570671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.570671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.570671 (E_RNA) where: Base-Base interactions energy: -164.871 where: short stacking energy: -107.681 Base-Backbone interact. energy: 0.612 local terms energy: -147.311800 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -877.732067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.732067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.732067 (E_RNA) where: Base-Base interactions energy: -586.789 where: short stacking energy: -262.046 Base-Backbone interact. energy: -2.712 local terms energy: -288.231592 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -853.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.455011 (E_RNA) where: Base-Base interactions energy: -586.581 where: short stacking energy: -243.602 Base-Backbone interact. energy: -2.003 local terms energy: -264.871446 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -73.461 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -793.461604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.461604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.461604 (E_RNA) where: Base-Base interactions energy: -548.345 where: short stacking energy: -225.622 Base-Backbone interact. energy: 0.439 local terms energy: -245.556208 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -66.302 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -729.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.859995 (E_RNA) where: Base-Base interactions energy: -498.348 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.011 local terms energy: -231.500539 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -58.014 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -699.697058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.697058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.697058 (E_RNA) where: Base-Base interactions energy: -482.228 where: short stacking energy: -200.552 Base-Backbone interact. energy: -0.387 local terms energy: -217.082440 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -57.278 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -551.272847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272847 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -158.764 Base-Backbone interact. energy: -1.548 local terms energy: -189.862285 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -499.961402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.961402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961402 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -148.482 Base-Backbone interact. energy: -1.654 local terms energy: -180.681841 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -327.164051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.164051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.164051 (E_RNA) where: Base-Base interactions energy: -170.615 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.606 local terms energy: -155.942972 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -15.744 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -314.772227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.772227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.772227 (E_RNA) where: Base-Base interactions energy: -149.349 where: short stacking energy: -89.298 Base-Backbone interact. energy: -1.570 local terms energy: -163.852497 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -7.844 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -299.025652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.025652 (E_RNA) where: Base-Base interactions energy: -139.504 where: short stacking energy: -88.992 Base-Backbone interact. energy: 3.729 local terms energy: -163.250992 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -861.171528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.171528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.171528 (E_RNA) where: Base-Base interactions energy: -585.317 where: short stacking energy: -258.413 Base-Backbone interact. energy: -1.151 local terms energy: -274.703622 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -73.699 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -863.897400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.897400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.897400 (E_RNA) where: Base-Base interactions energy: -591.303 where: short stacking energy: -253.257 Base-Backbone interact. energy: -0.647 local terms energy: -271.947747 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -79.529 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -807.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.265992 (E_RNA) where: Base-Base interactions energy: -560.370 where: short stacking energy: -220.092 Base-Backbone interact. energy: -1.126 local terms energy: -245.769805 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -708.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.874002 (E_RNA) where: Base-Base interactions energy: -454.488 where: short stacking energy: -211.161 Base-Backbone interact. energy: -1.516 local terms energy: -252.870271 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -697.986257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.986257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.986257 (E_RNA) where: Base-Base interactions energy: -466.068 where: short stacking energy: -215.074 Base-Backbone interact. energy: -1.166 local terms energy: -230.752395 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -550.064838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064838 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.024 local terms energy: -180.486890 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -477.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865356 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -145.894 Base-Backbone interact. energy: 3.189 local terms energy: -170.632470 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -26.402 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -345.357118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.357118 (E_RNA) where: Base-Base interactions energy: -193.597 where: short stacking energy: -105.798 Base-Backbone interact. energy: 1.677 local terms energy: -153.437575 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -19.635 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: 152 Temperature: 1.300000 Total energy: -331.071783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071783 (E_RNA) where: Base-Base interactions energy: -162.095 where: short stacking energy: -92.230 Base-Backbone interact. energy: -1.666 local terms energy: -167.311216 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -10.033 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: 152 Temperature: 1.350000 Total energy: -290.163412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.163412 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.802 local terms energy: -139.107143 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -858.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.820973 (E_RNA) where: Base-Base interactions energy: -590.615 where: short stacking energy: -252.815 Base-Backbone interact. energy: -2.363 local terms energy: -265.842566 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -853.486294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.486294 (E_RNA) where: Base-Base interactions energy: -585.060 where: short stacking energy: -254.253 Base-Backbone interact. energy: -3.456 local terms energy: -264.971126 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -76.712 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -818.237493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.237493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.237493 (E_RNA) where: Base-Base interactions energy: -576.354 where: short stacking energy: -240.232 Base-Backbone interact. energy: -1.245 local terms energy: -240.638807 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -723.835320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835320 (E_RNA) where: Base-Base interactions energy: -472.086 where: short stacking energy: -238.225 Base-Backbone interact. energy: -0.042 local terms energy: -251.707076 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -71.951 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -673.724754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.724754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.724754 (E_RNA) where: Base-Base interactions energy: -446.309 where: short stacking energy: -192.762 Base-Backbone interact. energy: -0.767 local terms energy: -226.648545 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -548.926197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926197 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.763 local terms energy: -194.332359 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -21.100 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -489.036924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036924 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.678 local terms energy: -179.820848 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -342.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.575526 (E_RNA) where: Base-Base interactions energy: -180.490 where: short stacking energy: -87.298 Base-Backbone interact. energy: 0.322 local terms energy: -162.407725 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -16.318 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -311.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.842145 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -88.675 Base-Backbone interact. energy: -1.241 local terms energy: -143.837486 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -280.218901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.218901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.218901 (E_RNA) where: Base-Base interactions energy: -131.197 where: short stacking energy: -70.023 Base-Backbone interact. energy: 1.589 local terms energy: -150.610875 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: 3.166 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -870.286681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.286681 (E_RNA) where: Base-Base interactions energy: -606.135 where: short stacking energy: -266.205 Base-Backbone interact. energy: -0.850 local terms energy: -263.301728 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -80.021 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: 154 Temperature: 0.950000 Total energy: -856.838764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.838764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.838764 (E_RNA) where: Base-Base interactions energy: -600.373 where: short stacking energy: -247.972 Base-Backbone interact. energy: -2.509 local terms energy: -253.957162 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -69.768 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -782.430485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.430485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.430485 (E_RNA) where: Base-Base interactions energy: -536.482 where: short stacking energy: -219.701 Base-Backbone interact. energy: -0.432 local terms energy: -245.516194 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -687.918580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.918580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.918580 (E_RNA) where: Base-Base interactions energy: -464.067 where: short stacking energy: -217.932 Base-Backbone interact. energy: -0.912 local terms energy: -222.939632 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -680.567268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.567268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.567268 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -188.576 Base-Backbone interact. energy: -0.526 local terms energy: -235.896659 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -564.925299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925299 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -169.507 Base-Backbone interact. energy: -1.865 local terms energy: -194.576688 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -32.047 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: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -479.768170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.768170 (E_RNA) where: Base-Base interactions energy: -303.754 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.998 local terms energy: -175.016309 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -349.760488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.760488 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.402 local terms energy: -178.391632 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -347.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.384400 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -116.086 Base-Backbone interact. energy: 0.118 local terms energy: -153.614001 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -8.322 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -297.785162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.785162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.785162 (E_RNA) where: Base-Base interactions energy: -145.191 where: short stacking energy: -83.301 Base-Backbone interact. energy: 0.168 local terms energy: -152.762104 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -875.130575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.130575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.130575 (E_RNA) where: Base-Base interactions energy: -617.608 where: short stacking energy: -259.687 Base-Backbone interact. energy: 0.420 local terms energy: -257.942529 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -76.173 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -851.543325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.543325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.543325 (E_RNA) where: Base-Base interactions energy: -583.801 where: short stacking energy: -236.887 Base-Backbone interact. energy: -1.235 local terms energy: -266.507691 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -817.145806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.145806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.145806 (E_RNA) where: Base-Base interactions energy: -557.957 where: short stacking energy: -236.262 Base-Backbone interact. energy: -1.208 local terms energy: -257.981124 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -69.549 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -704.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.311385 (E_RNA) where: Base-Base interactions energy: -474.079 where: short stacking energy: -203.270 Base-Backbone interact. energy: -1.570 local terms energy: -228.662820 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -666.066170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.066170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066170 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -217.285 Base-Backbone interact. energy: -0.427 local terms energy: -230.779094 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -63.213 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -576.197178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197178 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -174.727 Base-Backbone interact. energy: -1.636 local terms energy: -197.478518 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -34.675 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -501.849390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849390 (E_RNA) where: Base-Base interactions energy: -327.342 where: short stacking energy: -152.926 Base-Backbone interact. energy: -1.192 local terms energy: -173.315730 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -359.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927001 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.587 local terms energy: -171.501250 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -320.524238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.524238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.524238 (E_RNA) where: Base-Base interactions energy: -180.220 where: short stacking energy: -89.817 Base-Backbone interact. energy: -2.509 local terms energy: -137.795531 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -295.395496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.395496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.395496 (E_RNA) where: Base-Base interactions energy: -158.764 where: short stacking energy: -98.235 Base-Backbone interact. energy: -0.291 local terms energy: -136.340800 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -871.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.115799 (E_RNA) where: Base-Base interactions energy: -602.387 where: short stacking energy: -255.796 Base-Backbone interact. energy: -0.721 local terms energy: -268.007887 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -857.644053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.644053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.644053 (E_RNA) where: Base-Base interactions energy: -585.120 where: short stacking energy: -250.499 Base-Backbone interact. energy: -0.845 local terms energy: -271.678936 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -73.030 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -803.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.803368 (E_RNA) where: Base-Base interactions energy: -546.375 where: short stacking energy: -228.966 Base-Backbone interact. energy: -1.674 local terms energy: -255.754967 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -71.080 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -706.302117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.302117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.302117 (E_RNA) where: Base-Base interactions energy: -474.582 where: short stacking energy: -222.275 Base-Backbone interact. energy: -1.080 local terms energy: -230.640026 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -37.410 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: 156 Temperature: 1.100000 Total energy: -690.794939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.794939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.794939 (E_RNA) where: Base-Base interactions energy: -468.727 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.621 local terms energy: -221.446882 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -58.072 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -565.830181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830181 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -160.339 Base-Backbone interact. energy: -2.075 local terms energy: -201.934835 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -39.521 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -499.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.143647 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.805 local terms energy: -201.525621 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -357.572839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.572839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572839 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -121.825 Base-Backbone interact. energy: -2.287 local terms energy: -168.127144 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -320.713724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713724 (E_RNA) where: Base-Base interactions energy: -159.603 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.544 local terms energy: -160.567231 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -11.066 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: 156 Temperature: 1.350000 Total energy: -310.145745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.145745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.145745 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -98.656 Base-Backbone interact. energy: -2.351 local terms energy: -161.897864 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -870.549960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.549960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.549960 (E_RNA) where: Base-Base interactions energy: -592.262 where: short stacking energy: -256.423 Base-Backbone interact. energy: -1.346 local terms energy: -276.942290 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -78.295 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -845.403115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.403115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.403115 (E_RNA) where: Base-Base interactions energy: -576.801 where: short stacking energy: -248.985 Base-Backbone interact. energy: 1.867 local terms energy: -270.468438 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -827.119522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.119522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.119522 (E_RNA) where: Base-Base interactions energy: -561.178 where: short stacking energy: -242.347 Base-Backbone interact. energy: -1.136 local terms energy: -264.805863 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -76.025 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -712.476302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.476302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.476302 (E_RNA) where: Base-Base interactions energy: -476.812 where: short stacking energy: -212.431 Base-Backbone interact. energy: -1.130 local terms energy: -234.534397 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -692.807292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.807292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.807292 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -217.289 Base-Backbone interact. energy: -0.204 local terms energy: -250.269227 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -591.987372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987372 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -184.665 Base-Backbone interact. energy: -0.517 local terms energy: -201.007281 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -512.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741146 (E_RNA) where: Base-Base interactions energy: -325.211 where: short stacking energy: -131.042 Base-Backbone interact. energy: -1.238 local terms energy: -186.291972 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -360.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.900915 (E_RNA) where: Base-Base interactions energy: -204.901 where: short stacking energy: -93.997 Base-Backbone interact. energy: 2.105 local terms energy: -158.105563 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -303.500986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.500986 (E_RNA) where: Base-Base interactions energy: -150.352 where: short stacking energy: -84.872 Base-Backbone interact. energy: -1.034 local terms energy: -152.115107 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -322.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.795849 (E_RNA) where: Base-Base interactions energy: -189.332 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.699 local terms energy: -132.764331 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -861.833707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.833707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.833707 (E_RNA) where: Base-Base interactions energy: -589.940 where: short stacking energy: -258.564 Base-Backbone interact. energy: -3.118 local terms energy: -268.775520 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -839.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.826901 (E_RNA) where: Base-Base interactions energy: -568.723 where: short stacking energy: -239.100 Base-Backbone interact. energy: -1.651 local terms energy: -269.453441 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -68.005 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -798.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.017764 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -225.473 Base-Backbone interact. energy: -1.221 local terms energy: -245.202462 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -67.074 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -752.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.429024 (E_RNA) where: Base-Base interactions energy: -502.669 where: short stacking energy: -236.972 Base-Backbone interact. energy: -0.848 local terms energy: -248.911617 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -71.738 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: 158 Temperature: 1.100000 Total energy: -691.459778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.459778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.459778 (E_RNA) where: Base-Base interactions energy: -452.347 where: short stacking energy: -207.453 Base-Backbone interact. energy: -0.644 local terms energy: -238.468821 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -581.028593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028593 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -179.020 Base-Backbone interact. energy: 0.437 local terms energy: -205.084027 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -509.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.186909 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.636 local terms energy: -199.683422 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -340.098611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.098611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.098611 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -113.455 Base-Backbone interact. energy: 1.056 local terms energy: -176.401690 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -346.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.644521 (E_RNA) where: Base-Base interactions energy: -192.612 where: short stacking energy: -94.504 Base-Backbone interact. energy: 0.767 local terms energy: -154.799119 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 0.458 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -304.007193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.007193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.007193 (E_RNA) where: Base-Base interactions energy: -156.697 where: short stacking energy: -93.070 Base-Backbone interact. energy: 0.016 local terms energy: -147.326066 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -10.355 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -856.632336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.632336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.632336 (E_RNA) where: Base-Base interactions energy: -585.641 where: short stacking energy: -263.466 Base-Backbone interact. energy: 3.371 local terms energy: -274.362463 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -78.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -806.900055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.900055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.900055 (E_RNA) where: Base-Base interactions energy: -540.920 where: short stacking energy: -233.269 Base-Backbone interact. energy: -0.635 local terms energy: -265.345064 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -75.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -825.018821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.018821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.018821 (E_RNA) where: Base-Base interactions energy: -578.359 where: short stacking energy: -238.572 Base-Backbone interact. energy: -1.513 local terms energy: -245.146291 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -74.556 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -701.272488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.272488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.272488 (E_RNA) where: Base-Base interactions energy: -468.124 where: short stacking energy: -229.835 Base-Backbone interact. energy: -1.461 local terms energy: -231.687513 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -62.680 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -684.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.623164 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -204.191 Base-Backbone interact. energy: -0.040 local terms energy: -245.241510 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -57.300 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -604.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306362 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.386 local terms energy: -200.791715 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -33.520 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -556.964816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.964816 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.581 local terms energy: -200.577944 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -421.749548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.749548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.749548 (E_RNA) where: Base-Base interactions energy: -233.849 where: short stacking energy: -121.222 Base-Backbone interact. energy: 0.936 local terms energy: -188.836023 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -23.341 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -282.743226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.743226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.743226 (E_RNA) where: Base-Base interactions energy: -130.014 where: short stacking energy: -68.357 Base-Backbone interact. energy: 2.743 local terms energy: -155.472286 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -357.991295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.991295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.991295 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -109.396 Base-Backbone interact. energy: 2.589 local terms energy: -137.673707 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -851.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.695989 (E_RNA) where: Base-Base interactions energy: -581.270 where: short stacking energy: -253.214 Base-Backbone interact. energy: -4.729 local terms energy: -265.696775 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -73.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -827.673260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.673260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.673260 (E_RNA) where: Base-Base interactions energy: -557.730 where: short stacking energy: -236.420 Base-Backbone interact. energy: -0.243 local terms energy: -269.700748 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -76.665 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -809.586354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.586354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.586354 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -216.233 Base-Backbone interact. energy: -1.935 local terms energy: -266.402321 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -727.020335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.020335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.020335 (E_RNA) where: Base-Base interactions energy: -476.341 where: short stacking energy: -211.898 Base-Backbone interact. energy: 0.227 local terms energy: -250.906380 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -665.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.621965 (E_RNA) where: Base-Base interactions energy: -447.542 where: short stacking energy: -208.864 Base-Backbone interact. energy: 0.639 local terms energy: -218.719592 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -613.669732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.669732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669732 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -175.343 Base-Backbone interact. energy: -1.124 local terms energy: -212.381956 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -569.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549169 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -178.230 Base-Backbone interact. energy: 0.699 local terms energy: -181.235426 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -33.319 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: 160 Temperature: 1.250000 Total energy: -460.522876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.522876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522876 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -150.643 Base-Backbone interact. energy: 0.069 local terms energy: -180.009185 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -345.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.869120 (E_RNA) where: Base-Base interactions energy: -157.561 where: short stacking energy: -88.675 Base-Backbone interact. energy: 1.611 local terms energy: -189.918658 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -6.663 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -310.151773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.151773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.151773 (E_RNA) where: Base-Base interactions energy: -169.894 where: short stacking energy: -87.458 Base-Backbone interact. energy: 2.822 local terms energy: -143.079486 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -5.762 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -861.376348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.376348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.376348 (E_RNA) where: Base-Base interactions energy: -595.672 where: short stacking energy: -258.903 Base-Backbone interact. energy: -1.901 local terms energy: -263.803353 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -74.645 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: 161 Temperature: 0.950000 Total energy: -826.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.711467 (E_RNA) where: Base-Base interactions energy: -567.478 where: short stacking energy: -247.983 Base-Backbone interact. energy: -0.622 local terms energy: -258.610852 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -795.121936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.121936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.121936 (E_RNA) where: Base-Base interactions energy: -544.008 where: short stacking energy: -220.215 Base-Backbone interact. energy: -2.132 local terms energy: -248.981431 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -63.462 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -739.469957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.469957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469957 (E_RNA) where: Base-Base interactions energy: -501.228 where: short stacking energy: -221.828 Base-Backbone interact. energy: 1.661 local terms energy: -239.902161 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -61.907 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: 161 Temperature: 1.100000 Total energy: -670.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.629617 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -197.364 Base-Backbone interact. energy: -1.423 local terms energy: -233.378985 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -604.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109875 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -181.692 Base-Backbone interact. energy: -0.594 local terms energy: -221.445298 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -529.915721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915721 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -157.296 Base-Backbone interact. energy: -1.512 local terms energy: -185.133041 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -448.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.505263 (E_RNA) where: Base-Base interactions energy: -279.762 where: short stacking energy: -136.588 Base-Backbone interact. energy: 1.663 local terms energy: -170.405806 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -325.626566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.626566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.626566 (E_RNA) where: Base-Base interactions energy: -173.270 where: short stacking energy: -95.841 Base-Backbone interact. energy: -1.423 local terms energy: -150.933038 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -19.534 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -301.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.716609 (E_RNA) where: Base-Base interactions energy: -160.846 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.307 local terms energy: -140.564327 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -874.009041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.009041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.009041 (E_RNA) where: Base-Base interactions energy: -610.956 where: short stacking energy: -260.760 Base-Backbone interact. energy: -0.583 local terms energy: -262.469512 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -834.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.089939 (E_RNA) where: Base-Base interactions energy: -561.898 where: short stacking energy: -257.045 Base-Backbone interact. energy: -1.829 local terms energy: -270.363173 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -72.421 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -798.485755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.485755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.485755 (E_RNA) where: Base-Base interactions energy: -552.097 where: short stacking energy: -230.487 Base-Backbone interact. energy: -1.795 local terms energy: -244.594321 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -710.382619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.382619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.382619 (E_RNA) where: Base-Base interactions energy: -471.426 where: short stacking energy: -225.282 Base-Backbone interact. energy: -0.481 local terms energy: -238.475841 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -54.727 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -661.764406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.764406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764406 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -202.669 Base-Backbone interact. energy: -0.479 local terms energy: -238.927325 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -608.753579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753579 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -184.164 Base-Backbone interact. energy: -0.470 local terms energy: -198.845462 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -45.623 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -463.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.347447 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -136.485 Base-Backbone interact. energy: 1.531 local terms energy: -168.731190 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -448.864088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.864088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864088 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.919 local terms energy: -166.137148 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -26.041 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -355.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392014 (E_RNA) where: Base-Base interactions energy: -213.027 where: short stacking energy: -104.548 Base-Backbone interact. energy: -2.057 local terms energy: -140.307395 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -309.819860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.819860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.819860 (E_RNA) where: Base-Base interactions energy: -166.794 where: short stacking energy: -80.347 Base-Backbone interact. energy: 0.934 local terms energy: -143.959823 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -2.820 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -870.896571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.896571 (E_RNA) where: Base-Base interactions energy: -602.387 where: short stacking energy: -254.171 Base-Backbone interact. energy: -1.954 local terms energy: -266.555299 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -75.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -838.173747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.173747 (E_RNA) where: Base-Base interactions energy: -575.248 where: short stacking energy: -242.106 Base-Backbone interact. energy: -0.622 local terms energy: -262.303517 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -800.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.892595 (E_RNA) where: Base-Base interactions energy: -551.162 where: short stacking energy: -237.229 Base-Backbone interact. energy: -0.539 local terms energy: -249.191605 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -694.093296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.093296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.093296 (E_RNA) where: Base-Base interactions energy: -468.972 where: short stacking energy: -216.498 Base-Backbone interact. energy: -0.529 local terms energy: -224.591566 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -688.811128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.811128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.811128 (E_RNA) where: Base-Base interactions energy: -458.186 where: short stacking energy: -205.943 Base-Backbone interact. energy: -0.374 local terms energy: -230.250982 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -597.699451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699451 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -172.210 Base-Backbone interact. energy: 1.391 local terms energy: -213.990756 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -41.635 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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -460.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.553919 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -130.206 Base-Backbone interact. energy: -1.246 local terms energy: -180.650892 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -486.544517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.544517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544517 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -134.847 Base-Backbone interact. energy: -2.480 local terms energy: -191.365623 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -34.134 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -371.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.938642 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.977 local terms energy: -159.924533 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -17.712 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -304.302035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.302035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.302035 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.366 local terms energy: -150.615776 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -873.902891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.902891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.902891 (E_RNA) where: Base-Base interactions energy: -601.721 where: short stacking energy: -254.022 Base-Backbone interact. energy: -1.704 local terms energy: -270.478035 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -77.893 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -822.359993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.359993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.359993 (E_RNA) where: Base-Base interactions energy: -561.686 where: short stacking energy: -237.110 Base-Backbone interact. energy: -2.108 local terms energy: -258.566705 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -74.109 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: 164 Temperature: 1.000000 Total energy: -791.023619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.023619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.023619 (E_RNA) where: Base-Base interactions energy: -540.591 where: short stacking energy: -228.882 Base-Backbone interact. energy: 1.801 local terms energy: -252.234080 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -736.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.867868 (E_RNA) where: Base-Base interactions energy: -500.159 where: short stacking energy: -237.357 Base-Backbone interact. energy: -0.585 local terms energy: -236.124121 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -724.123934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.123934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.123934 (E_RNA) where: Base-Base interactions energy: -495.412 where: short stacking energy: -225.312 Base-Backbone interact. energy: -0.618 local terms energy: -228.093884 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -592.038185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038185 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -169.483 Base-Backbone interact. energy: -1.421 local terms energy: -207.027034 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -43.686 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -509.526574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.526574 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.941 local terms energy: -190.297774 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -464.126833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.126833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.126833 (E_RNA) where: Base-Base interactions energy: -292.269 where: short stacking energy: -139.375 Base-Backbone interact. energy: -1.321 local terms energy: -170.537495 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -299.339441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.339441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.339441 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -95.278 Base-Backbone interact. energy: 3.909 local terms energy: -140.862899 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: 2.084 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -354.521611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.521611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.521611 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -91.001 Base-Backbone interact. energy: 0.460 local terms energy: -157.799445 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -860.175793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.175793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.175793 (E_RNA) where: Base-Base interactions energy: -583.866 where: short stacking energy: -248.388 Base-Backbone interact. energy: -2.744 local terms energy: -273.565721 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -810.733859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.733859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.733859 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -228.066 Base-Backbone interact. energy: -3.319 local terms energy: -261.394911 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -796.043259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.043259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.043259 (E_RNA) where: Base-Base interactions energy: -549.463 where: short stacking energy: -243.343 Base-Backbone interact. energy: -1.175 local terms energy: -245.405390 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -737.061086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.061086 (E_RNA) where: Base-Base interactions energy: -499.684 where: short stacking energy: -231.303 Base-Backbone interact. energy: 1.823 local terms energy: -239.199854 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -700.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.580310 (E_RNA) where: Base-Base interactions energy: -476.388 where: short stacking energy: -201.394 Base-Backbone interact. energy: -0.367 local terms energy: -223.825384 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.884387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884387 (E_RNA) where: Base-Base interactions energy: -344.484 where: short stacking energy: -151.075 Base-Backbone interact. energy: 0.002 local terms energy: -214.403119 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -23.149 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -497.493208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.493208 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -154.371 Base-Backbone interact. energy: -1.846 local terms energy: -195.583159 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -333.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674477 (E_RNA) where: Base-Base interactions energy: -162.646 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.931 local terms energy: -170.097483 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -9.118 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: 165 Temperature: 1.300000 Total energy: -426.840770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.840770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840770 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -123.232 Base-Backbone interact. energy: 0.606 local terms energy: -170.046120 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -35.189 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -287.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.169617 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.602 local terms energy: -134.919304 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: 5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -871.020205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.020205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.020205 (E_RNA) where: Base-Base interactions energy: -595.922 where: short stacking energy: -256.044 Base-Backbone interact. energy: -0.893 local terms energy: -274.206166 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -73.760 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -813.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.917084 (E_RNA) where: Base-Base interactions energy: -545.678 where: short stacking energy: -222.149 Base-Backbone interact. energy: -1.080 local terms energy: -267.158382 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -68.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -797.371471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.371471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.371471 (E_RNA) where: Base-Base interactions energy: -538.072 where: short stacking energy: -232.692 Base-Backbone interact. energy: -0.516 local terms energy: -258.783275 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -76.910 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -709.061392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.061392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061392 (E_RNA) where: Base-Base interactions energy: -473.032 where: short stacking energy: -216.914 Base-Backbone interact. energy: -0.165 local terms energy: -235.864461 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -63.905 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: 166 Temperature: 1.100000 Total energy: -732.458210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.458210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.458210 (E_RNA) where: Base-Base interactions energy: -500.954 where: short stacking energy: -213.124 Base-Backbone interact. energy: -0.882 local terms energy: -230.621955 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -605.017570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017570 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -176.196 Base-Backbone interact. energy: 0.128 local terms energy: -211.395091 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -527.991835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991835 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.396 local terms energy: -192.403982 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -20.003 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -321.636655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.636655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.636655 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -101.435 Base-Backbone interact. energy: -1.037 local terms energy: -165.486463 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -15.220 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -319.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.242693 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -82.719 Base-Backbone interact. energy: 0.255 local terms energy: -173.277065 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -316.867854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.867854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867854 (E_RNA) where: Base-Base interactions energy: -184.689 where: short stacking energy: -82.776 Base-Backbone interact. energy: -1.937 local terms energy: -130.242130 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -878.266167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.266167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.266167 (E_RNA) where: Base-Base interactions energy: -605.542 where: short stacking energy: -253.161 Base-Backbone interact. energy: -1.881 local terms energy: -270.843156 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -834.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.386181 (E_RNA) where: Base-Base interactions energy: -577.250 where: short stacking energy: -238.918 Base-Backbone interact. energy: -1.930 local terms energy: -255.205803 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -824.441591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.441591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.441591 (E_RNA) where: Base-Base interactions energy: -563.407 where: short stacking energy: -249.378 Base-Backbone interact. energy: -1.572 local terms energy: -259.463122 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -73.292 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -740.131423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.131423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.131423 (E_RNA) where: Base-Base interactions energy: -515.139 where: short stacking energy: -218.555 Base-Backbone interact. energy: -1.263 local terms energy: -223.729233 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -668.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.497287 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -194.891 Base-Backbone interact. energy: -0.468 local terms energy: -221.081889 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -588.755489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755489 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -170.277 Base-Backbone interact. energy: 0.701 local terms energy: -204.658778 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -35.117 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -504.279798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279798 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.316 local terms energy: -198.599221 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -35.706 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -349.643732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.643732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.643732 (E_RNA) where: Base-Base interactions energy: -185.416 where: short stacking energy: -96.940 Base-Backbone interact. energy: 0.154 local terms energy: -164.381167 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -306.800587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.800587 (E_RNA) where: Base-Base interactions energy: -156.727 where: short stacking energy: -91.141 Base-Backbone interact. energy: 3.435 local terms energy: -153.508170 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -312.753090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.753090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.753090 (E_RNA) where: Base-Base interactions energy: -148.930 where: short stacking energy: -70.542 Base-Backbone interact. energy: -1.955 local terms energy: -161.867850 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -884.147815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.147815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.147815 (E_RNA) where: Base-Base interactions energy: -616.315 where: short stacking energy: -248.194 Base-Backbone interact. energy: -1.705 local terms energy: -266.128169 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -830.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.539836 (E_RNA) where: Base-Base interactions energy: -570.366 where: short stacking energy: -236.728 Base-Backbone interact. energy: -3.803 local terms energy: -256.371130 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -69.758 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -801.146820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.146820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.146820 (E_RNA) where: Base-Base interactions energy: -549.183 where: short stacking energy: -229.998 Base-Backbone interact. energy: -2.104 local terms energy: -249.858987 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -740.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.764389 (E_RNA) where: Base-Base interactions energy: -518.704 where: short stacking energy: -229.482 Base-Backbone interact. energy: -0.309 local terms energy: -221.751076 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -696.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.261175 (E_RNA) where: Base-Base interactions energy: -458.954 where: short stacking energy: -208.141 Base-Backbone interact. energy: -0.564 local terms energy: -236.743359 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -594.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301726 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -164.826 Base-Backbone interact. energy: -2.261 local terms energy: -200.505986 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -525.347242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.347242 (E_RNA) where: Base-Base interactions energy: -347.904 where: short stacking energy: -136.658 Base-Backbone interact. energy: 1.083 local terms energy: -178.525400 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -346.024170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.024170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.024170 (E_RNA) where: Base-Base interactions energy: -185.233 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.565 local terms energy: -160.226139 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -325.069213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.069213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.069213 (E_RNA) where: Base-Base interactions energy: -171.504 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.741 local terms energy: -152.824733 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -11.584 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -293.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400973 (E_RNA) where: Base-Base interactions energy: -153.341 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.763 local terms energy: -139.296648 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -6.533 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -868.446402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.446402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.446402 (E_RNA) where: Base-Base interactions energy: -588.546 where: short stacking energy: -239.101 Base-Backbone interact. energy: -3.046 local terms energy: -276.854218 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -808.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.151203 (E_RNA) where: Base-Base interactions energy: -551.700 where: short stacking energy: -230.006 Base-Backbone interact. energy: -1.800 local terms energy: -254.651496 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -65.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -802.909716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.909716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.909716 (E_RNA) where: Base-Base interactions energy: -559.542 where: short stacking energy: -231.045 Base-Backbone interact. energy: -0.568 local terms energy: -242.799976 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -726.411387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.411387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.411387 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -218.618 Base-Backbone interact. energy: 0.249 local terms energy: -239.005343 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -694.188378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.188378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.188378 (E_RNA) where: Base-Base interactions energy: -489.072 where: short stacking energy: -191.609 Base-Backbone interact. energy: -0.663 local terms energy: -204.453313 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -591.317351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317351 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -169.639 Base-Backbone interact. energy: 1.081 local terms energy: -197.832102 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -41.202 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -572.314524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314524 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.466 local terms energy: -187.348393 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -355.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.766480 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -107.122 Base-Backbone interact. energy: 0.773 local terms energy: -173.894458 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -309.417499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.417499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.417499 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -99.241 Base-Backbone interact. energy: 0.158 local terms energy: -134.873123 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -3.213 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -343.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.870925 (E_RNA) where: Base-Base interactions energy: -197.253 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.206 local terms energy: -146.411368 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -858.274978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.274978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.274978 (E_RNA) where: Base-Base interactions energy: -594.512 where: short stacking energy: -253.158 Base-Backbone interact. energy: -1.432 local terms energy: -262.331024 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -843.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.900032 (E_RNA) where: Base-Base interactions energy: -575.852 where: short stacking energy: -243.976 Base-Backbone interact. energy: -1.608 local terms energy: -266.440171 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -798.306424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.306424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.306424 (E_RNA) where: Base-Base interactions energy: -533.990 where: short stacking energy: -227.077 Base-Backbone interact. energy: -1.927 local terms energy: -262.389340 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -770.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.007943 (E_RNA) where: Base-Base interactions energy: -521.308 where: short stacking energy: -244.360 Base-Backbone interact. energy: -0.416 local terms energy: -248.284276 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -690.252333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.252333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.252333 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -199.715 Base-Backbone interact. energy: -0.892 local terms energy: -239.220270 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -594.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497088 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -158.179 Base-Backbone interact. energy: -2.035 local terms energy: -213.192263 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -575.115806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.115806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115806 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -168.050 Base-Backbone interact. energy: 0.884 local terms energy: -197.563351 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -346.155339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155339 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.256 local terms energy: -152.060319 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -389.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722607 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -121.533 Base-Backbone interact. energy: 4.202 local terms energy: -160.981473 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -283.429389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.429389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.429389 (E_RNA) where: Base-Base interactions energy: -143.629 where: short stacking energy: -73.279 Base-Backbone interact. energy: -1.249 local terms energy: -138.550433 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: 4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -866.460397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.460397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.460397 (E_RNA) where: Base-Base interactions energy: -584.474 where: short stacking energy: -236.905 Base-Backbone interact. energy: -2.765 local terms energy: -279.221062 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -853.167635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.167635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.167635 (E_RNA) where: Base-Base interactions energy: -590.842 where: short stacking energy: -253.546 Base-Backbone interact. energy: 0.700 local terms energy: -263.025872 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -809.363063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.363063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.363063 (E_RNA) where: Base-Base interactions energy: -558.255 where: short stacking energy: -241.860 Base-Backbone interact. energy: -1.693 local terms energy: -249.414827 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -711.533667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.533667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.533667 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -209.798 Base-Backbone interact. energy: -1.782 local terms energy: -242.150703 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -56.056 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -725.741169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.741169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.741169 (E_RNA) where: Base-Base interactions energy: -493.051 where: short stacking energy: -227.266 Base-Backbone interact. energy: 0.016 local terms energy: -232.706778 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -572.779936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.779936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779936 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.150 local terms energy: -196.984228 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -560.482315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482315 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -167.009 Base-Backbone interact. energy: -1.042 local terms energy: -198.612715 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -44.411 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -347.642226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.642226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.642226 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.855 local terms energy: -164.574932 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -312.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.656485 (E_RNA) where: Base-Base interactions energy: -162.791 where: short stacking energy: -102.842 Base-Backbone interact. energy: -1.233 local terms energy: -148.631799 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -285.709743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.709743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.709743 (E_RNA) where: Base-Base interactions energy: -168.350 where: short stacking energy: -91.528 Base-Backbone interact. energy: 0.834 local terms energy: -118.194452 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: 6.177 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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -852.217777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.217777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.217777 (E_RNA) where: Base-Base interactions energy: -600.594 where: short stacking energy: -254.832 Base-Backbone interact. energy: -0.627 local terms energy: -250.996898 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -73.541 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -832.706512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.706512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.706512 (E_RNA) where: Base-Base interactions energy: -584.118 where: short stacking energy: -245.594 Base-Backbone interact. energy: -0.426 local terms energy: -248.162375 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -73.641 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -799.697472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.697472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.697472 (E_RNA) where: Base-Base interactions energy: -539.043 where: short stacking energy: -209.239 Base-Backbone interact. energy: -2.230 local terms energy: -258.424657 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -708.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.110646 (E_RNA) where: Base-Base interactions energy: -483.474 where: short stacking energy: -220.514 Base-Backbone interact. energy: 0.020 local terms energy: -224.655963 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -31.040 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -698.006448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.006448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.006448 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -201.699 Base-Backbone interact. energy: -1.375 local terms energy: -248.725330 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -599.986233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986233 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.914 local terms energy: -219.587095 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -29.832 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -571.709562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709562 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -167.301 Base-Backbone interact. energy: -2.823 local terms energy: -198.783753 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -360.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.902444 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -102.330 Base-Backbone interact. energy: -1.365 local terms energy: -160.732751 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -23.250 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -324.497933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.497933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.497933 (E_RNA) where: Base-Base interactions energy: -164.164 where: short stacking energy: -90.903 Base-Backbone interact. energy: -1.745 local terms energy: -158.588625 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -305.456865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.456865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456865 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -92.960 Base-Backbone interact. energy: 0.226 local terms energy: -153.868788 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -3.857 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -863.093375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.093375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.093375 (E_RNA) where: Base-Base interactions energy: -589.325 where: short stacking energy: -251.139 Base-Backbone interact. energy: -2.016 local terms energy: -271.752581 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -838.956573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.956573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.956573 (E_RNA) where: Base-Base interactions energy: -565.698 where: short stacking energy: -238.626 Base-Backbone interact. energy: -2.703 local terms energy: -270.555358 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -810.202457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.202457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.202457 (E_RNA) where: Base-Base interactions energy: -566.046 where: short stacking energy: -211.203 Base-Backbone interact. energy: -2.395 local terms energy: -241.760979 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -704.918666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.918666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.918666 (E_RNA) where: Base-Base interactions energy: -468.072 where: short stacking energy: -220.879 Base-Backbone interact. energy: 4.113 local terms energy: -240.959510 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -698.726969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.726969 (E_RNA) where: Base-Base interactions energy: -477.008 where: short stacking energy: -213.143 Base-Backbone interact. energy: 0.830 local terms energy: -222.548319 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -60.960 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -628.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.514745 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.640 local terms energy: -219.987504 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -52.585 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -544.899812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899812 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -165.065 Base-Backbone interact. energy: 1.353 local terms energy: -189.715649 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -391.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.325531 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -112.204 Base-Backbone interact. energy: -1.402 local terms energy: -167.436897 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -31.505 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -327.174962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.174962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.174962 (E_RNA) where: Base-Base interactions energy: -172.351 where: short stacking energy: -96.058 Base-Backbone interact. energy: -0.625 local terms energy: -154.198505 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -13.338 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: 173 Temperature: 1.350000 Total energy: -298.260739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.260739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.260739 (E_RNA) where: Base-Base interactions energy: -158.285 where: short stacking energy: -97.869 Base-Backbone interact. energy: 0.367 local terms energy: -140.342928 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -10.941 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -868.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.200435 (E_RNA) where: Base-Base interactions energy: -602.718 where: short stacking energy: -255.023 Base-Backbone interact. energy: -1.071 local terms energy: -264.411119 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -73.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -835.435102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.435102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.435102 (E_RNA) where: Base-Base interactions energy: -569.967 where: short stacking energy: -238.326 Base-Backbone interact. energy: -1.458 local terms energy: -264.009724 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -804.262068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.262068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.262068 (E_RNA) where: Base-Base interactions energy: -558.557 where: short stacking energy: -220.867 Base-Backbone interact. energy: -1.491 local terms energy: -244.214304 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -694.834587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.834587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.834587 (E_RNA) where: Base-Base interactions energy: -462.720 where: short stacking energy: -193.799 Base-Backbone interact. energy: -1.878 local terms energy: -230.236850 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -55.102 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -676.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.844189 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -204.297 Base-Backbone interact. energy: -0.628 local terms energy: -234.913662 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -594.156011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156011 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -163.242 Base-Backbone interact. energy: -1.249 local terms energy: -209.046192 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -535.036933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.036933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036933 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.588 local terms energy: -189.117374 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -35.796 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -372.198604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198604 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -123.979 Base-Backbone interact. energy: -1.604 local terms energy: -166.329337 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -363.077468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.077468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.077468 (E_RNA) where: Base-Base interactions energy: -202.181 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.302 local terms energy: -161.197982 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -310.527154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.527154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.527154 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -87.822 Base-Backbone interact. energy: 1.171 local terms energy: -144.759081 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -6.512 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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -887.070987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.070987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.070987 (E_RNA) where: Base-Base interactions energy: -611.710 where: short stacking energy: -256.266 Base-Backbone interact. energy: -2.863 local terms energy: -272.498003 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -844.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.891601 (E_RNA) where: Base-Base interactions energy: -583.118 where: short stacking energy: -251.536 Base-Backbone interact. energy: -0.820 local terms energy: -260.953894 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -70.028 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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -818.073095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.073095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.073095 (E_RNA) where: Base-Base interactions energy: -587.618 where: short stacking energy: -248.023 Base-Backbone interact. energy: 3.076 local terms energy: -233.531042 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -740.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.595078 (E_RNA) where: Base-Base interactions energy: -492.901 where: short stacking energy: -221.025 Base-Backbone interact. energy: -1.390 local terms energy: -246.303436 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -689.282905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.282905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282905 (E_RNA) where: Base-Base interactions energy: -450.839 where: short stacking energy: -213.712 Base-Backbone interact. energy: -2.003 local terms energy: -236.440653 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -594.602773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602773 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -168.059 Base-Backbone interact. energy: -1.996 local terms energy: -222.886223 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -27.715 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -554.585544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585544 (E_RNA) where: Base-Base interactions energy: -365.161 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.824 local terms energy: -188.600168 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -32.572 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -405.690360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.690360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.690360 (E_RNA) where: Base-Base interactions energy: -229.251 where: short stacking energy: -120.369 Base-Backbone interact. energy: -1.748 local terms energy: -174.691018 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -333.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.034274 (E_RNA) where: Base-Base interactions energy: -187.523 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.664 local terms energy: -144.847045 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -15.283 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: 175 Temperature: 1.350000 Total energy: -303.992691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.992691 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.469 local terms energy: -133.599950 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -873.613370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.613370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.613370 (E_RNA) where: Base-Base interactions energy: -600.590 where: short stacking energy: -254.682 Base-Backbone interact. energy: -0.853 local terms energy: -272.170774 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -76.989 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -823.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.778957 (E_RNA) where: Base-Base interactions energy: -565.280 where: short stacking energy: -238.304 Base-Backbone interact. energy: -0.278 local terms energy: -258.221322 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -800.740710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.740710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.740710 (E_RNA) where: Base-Base interactions energy: -548.287 where: short stacking energy: -217.048 Base-Backbone interact. energy: -0.506 local terms energy: -251.948277 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -750.283835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.283835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.283835 (E_RNA) where: Base-Base interactions energy: -515.099 where: short stacking energy: -247.281 Base-Backbone interact. energy: 0.001 local terms energy: -235.185302 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -639.631979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631979 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -188.410 Base-Backbone interact. energy: -1.601 local terms energy: -204.673244 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -660.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.574569 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -209.334 Base-Backbone interact. energy: 2.260 local terms energy: -238.002051 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -62.236 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -577.471961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471961 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -179.774 Base-Backbone interact. energy: -2.351 local terms energy: -188.286781 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -33.660 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -406.883264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.883264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.883264 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.214 local terms energy: -180.686089 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -322.843359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.843359 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.837 local terms energy: -152.315563 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -300.353876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.353876 (E_RNA) where: Base-Base interactions energy: -155.818 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.564 local terms energy: -143.972555 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -891.170587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.170587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.170587 (E_RNA) where: Base-Base interactions energy: -604.862 where: short stacking energy: -267.208 Base-Backbone interact. energy: -1.540 local terms energy: -284.769412 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -77.773 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -846.620015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.620015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.620015 (E_RNA) where: Base-Base interactions energy: -592.556 where: short stacking energy: -247.907 Base-Backbone interact. energy: -2.895 local terms energy: -251.169500 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -814.495021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.495021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.495021 (E_RNA) where: Base-Base interactions energy: -540.923 where: short stacking energy: -226.878 Base-Backbone interact. energy: -1.537 local terms energy: -272.035075 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -71.875 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -754.932963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.932963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.932963 (E_RNA) where: Base-Base interactions energy: -512.695 where: short stacking energy: -218.805 Base-Backbone interact. energy: -1.387 local terms energy: -240.850755 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -621.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.978520 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -189.633 Base-Backbone interact. energy: 0.743 local terms energy: -215.682620 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -48.963 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: 177 Temperature: 1.150000 Total energy: -656.931825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.931825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.931825 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -211.345 Base-Backbone interact. energy: 1.056 local terms energy: -230.185212 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -57.614 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -463.502552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502552 (E_RNA) where: Base-Base interactions energy: -270.924 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.173 local terms energy: -191.405526 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -32.055 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -398.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.246977 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -124.298 Base-Backbone interact. energy: 0.519 local terms energy: -175.950435 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -352.190818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.190818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.190818 (E_RNA) where: Base-Base interactions energy: -181.477 where: short stacking energy: -101.966 Base-Backbone interact. energy: 4.357 local terms energy: -175.070641 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -289.386326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386326 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -74.519 Base-Backbone interact. energy: 0.481 local terms energy: -163.015936 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -6.500 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -857.725148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.725148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.725148 (E_RNA) where: Base-Base interactions energy: -596.595 where: short stacking energy: -271.613 Base-Backbone interact. energy: 1.110 local terms energy: -262.240161 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -76.174 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -863.248518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.248518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.248518 (E_RNA) where: Base-Base interactions energy: -588.129 where: short stacking energy: -262.625 Base-Backbone interact. energy: -2.296 local terms energy: -272.823032 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -82.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -811.631387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.631387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.631387 (E_RNA) where: Base-Base interactions energy: -541.992 where: short stacking energy: -229.917 Base-Backbone interact. energy: -0.650 local terms energy: -268.990046 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -725.210708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.210708 (E_RNA) where: Base-Base interactions energy: -485.869 where: short stacking energy: -219.555 Base-Backbone interact. energy: -0.123 local terms energy: -239.217832 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -695.260141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.260141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.260141 (E_RNA) where: Base-Base interactions energy: -450.808 where: short stacking energy: -205.157 Base-Backbone interact. energy: -1.401 local terms energy: -243.050896 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -587.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553198 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -165.533 Base-Backbone interact. energy: -1.890 local terms energy: -198.933085 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -485.066101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066101 (E_RNA) where: Base-Base interactions energy: -285.490 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.412 local terms energy: -199.164434 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -401.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.242461 (E_RNA) where: Base-Base interactions energy: -247.423 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.246 local terms energy: -153.574104 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -335.058490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.058490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.058490 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.333 local terms energy: -151.194657 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -296.223269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223269 (E_RNA) where: Base-Base interactions energy: -164.422 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.385 local terms energy: -131.416413 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -12.243 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -882.506466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.506466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.506466 (E_RNA) where: Base-Base interactions energy: -615.557 where: short stacking energy: -260.451 Base-Backbone interact. energy: -1.810 local terms energy: -265.139132 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -76.985 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -856.256090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.256090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.256090 (E_RNA) where: Base-Base interactions energy: -597.228 where: short stacking energy: -253.826 Base-Backbone interact. energy: 0.374 local terms energy: -259.401744 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -823.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.197064 (E_RNA) where: Base-Base interactions energy: -577.036 where: short stacking energy: -238.168 Base-Backbone interact. energy: 0.269 local terms energy: -246.430151 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -72.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -736.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018139 (E_RNA) where: Base-Base interactions energy: -479.313 where: short stacking energy: -221.774 Base-Backbone interact. energy: -2.279 local terms energy: -254.426327 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -690.527085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.527085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.527085 (E_RNA) where: Base-Base interactions energy: -466.599 where: short stacking energy: -196.443 Base-Backbone interact. energy: 1.639 local terms energy: -225.566765 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -595.152753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152753 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -166.154 Base-Backbone interact. energy: -2.022 local terms energy: -213.748130 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -477.423738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.423738 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -126.009 Base-Backbone interact. energy: -1.129 local terms energy: -207.679044 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -389.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.949106 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -128.110 Base-Backbone interact. energy: -1.873 local terms energy: -168.272634 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -335.898574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.898574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.898574 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.414 local terms energy: -166.725418 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -9.403 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -308.227388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.227388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227388 (E_RNA) where: Base-Base interactions energy: -179.390 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.426 local terms energy: -128.410775 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -878.404607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.404607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.404607 (E_RNA) where: Base-Base interactions energy: -609.129 where: short stacking energy: -259.452 Base-Backbone interact. energy: -0.227 local terms energy: -269.048853 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -77.519 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -849.460285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.460285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.460285 (E_RNA) where: Base-Base interactions energy: -598.248 where: short stacking energy: -232.657 Base-Backbone interact. energy: -0.343 local terms energy: -250.869227 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -820.121767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.121767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.121767 (E_RNA) where: Base-Base interactions energy: -560.925 where: short stacking energy: -237.981 Base-Backbone interact. energy: -1.307 local terms energy: -257.889343 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -737.357468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.357468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.357468 (E_RNA) where: Base-Base interactions energy: -480.930 where: short stacking energy: -235.073 Base-Backbone interact. energy: -1.695 local terms energy: -254.732312 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -652.087222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.087222 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -182.012 Base-Backbone interact. energy: -1.229 local terms energy: -235.676168 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -592.092388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092388 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -165.722 Base-Backbone interact. energy: -1.808 local terms energy: -205.468294 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -32.928 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -484.801152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.801152 (E_RNA) where: Base-Base interactions energy: -292.792 where: short stacking energy: -143.758 Base-Backbone interact. energy: 2.714 local terms energy: -194.723383 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -392.506913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.506913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.506913 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -123.660 Base-Backbone interact. energy: -3.834 local terms energy: -155.580512 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -15.798 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -325.617183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.617183 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -89.914 Base-Backbone interact. energy: 1.667 local terms energy: -161.748271 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -295.592806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.592806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.592806 (E_RNA) where: Base-Base interactions energy: -152.481 where: short stacking energy: -90.957 Base-Backbone interact. energy: 3.430 local terms energy: -146.541537 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -1.291 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -868.236428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.236428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.236428 (E_RNA) where: Base-Base interactions energy: -597.169 where: short stacking energy: -253.844 Base-Backbone interact. energy: -0.364 local terms energy: -270.703201 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -857.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.214559 (E_RNA) where: Base-Base interactions energy: -593.524 where: short stacking energy: -251.069 Base-Backbone interact. energy: -1.633 local terms energy: -262.057956 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -80.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -842.248308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.248308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.248308 (E_RNA) where: Base-Base interactions energy: -593.956 where: short stacking energy: -259.334 Base-Backbone interact. energy: -0.328 local terms energy: -247.964912 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -69.811 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -765.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.660211 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -237.713 Base-Backbone interact. energy: -0.854 local terms energy: -251.865566 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -660.005076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.005076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.005076 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -198.505 Base-Backbone interact. energy: 2.506 local terms energy: -222.687335 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -50.831 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -562.390998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390998 (E_RNA) where: Base-Base interactions energy: -358.393 where: short stacking energy: -169.111 Base-Backbone interact. energy: 0.456 local terms energy: -204.454064 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -506.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.325460 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -158.154 Base-Backbone interact. energy: 1.744 local terms energy: -195.820335 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -327.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.185452 (E_RNA) where: Base-Base interactions energy: -158.708 where: short stacking energy: -92.421 Base-Backbone interact. energy: -1.164 local terms energy: -167.313355 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -358.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.965150 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.999 local terms energy: -159.932881 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -322.405583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.405583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.405583 (E_RNA) where: Base-Base interactions energy: -153.201 where: short stacking energy: -68.470 Base-Backbone interact. energy: -1.448 local terms energy: -167.756258 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -876.373432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.373432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.373432 (E_RNA) where: Base-Base interactions energy: -605.863 where: short stacking energy: -259.658 Base-Backbone interact. energy: -0.366 local terms energy: -270.144298 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -80.074 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -850.354396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.354396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.354396 (E_RNA) where: Base-Base interactions energy: -581.051 where: short stacking energy: -249.516 Base-Backbone interact. energy: 2.315 local terms energy: -271.618471 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -778.369579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.369579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.369579 (E_RNA) where: Base-Base interactions energy: -522.377 where: short stacking energy: -247.591 Base-Backbone interact. energy: -0.666 local terms energy: -255.326718 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -791.658337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.658337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.658337 (E_RNA) where: Base-Base interactions energy: -549.569 where: short stacking energy: -232.207 Base-Backbone interact. energy: 1.961 local terms energy: -244.049775 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -714.474046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.474046 (E_RNA) where: Base-Base interactions energy: -483.243 where: short stacking energy: -218.954 Base-Backbone interact. energy: 0.639 local terms energy: -231.869947 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -564.250544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250544 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.423 local terms energy: -188.876487 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -512.331866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.331866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.331866 (E_RNA) where: Base-Base interactions energy: -313.425 where: short stacking energy: -136.459 Base-Backbone interact. energy: -1.238 local terms energy: -197.668629 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -28.364 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -319.158235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.158235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.158235 (E_RNA) where: Base-Base interactions energy: -154.884 where: short stacking energy: -87.475 Base-Backbone interact. energy: 0.968 local terms energy: -165.241786 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -8.682 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -332.078440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.078440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078440 (E_RNA) where: Base-Base interactions energy: -179.296 where: short stacking energy: -97.915 Base-Backbone interact. energy: 1.440 local terms energy: -154.222947 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -360.977574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.977574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977574 (E_RNA) where: Base-Base interactions energy: -213.257 where: short stacking energy: -114.126 Base-Backbone interact. energy: -1.637 local terms energy: -146.083412 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -17.777 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -861.195003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.195003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.195003 (E_RNA) where: Base-Base interactions energy: -576.608 where: short stacking energy: -263.480 Base-Backbone interact. energy: -0.433 local terms energy: -284.154685 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -74.396 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -810.310574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.310574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.310574 (E_RNA) where: Base-Base interactions energy: -536.397 where: short stacking energy: -268.577 Base-Backbone interact. energy: -1.108 local terms energy: -272.805108 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -80.820 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: 183 Temperature: 1.000000 Total energy: -851.911971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.911971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.911971 (E_RNA) where: Base-Base interactions energy: -578.140 where: short stacking energy: -249.222 Base-Backbone interact. energy: -2.135 local terms energy: -271.636879 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -73.101 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -834.024051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.024051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.024051 (E_RNA) where: Base-Base interactions energy: -578.092 where: short stacking energy: -234.384 Base-Backbone interact. energy: -1.426 local terms energy: -254.506242 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -73.012 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -696.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.576469 (E_RNA) where: Base-Base interactions energy: -471.730 where: short stacking energy: -201.693 Base-Backbone interact. energy: -0.234 local terms energy: -224.612661 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -551.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691424 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -161.642 Base-Backbone interact. energy: 1.834 local terms energy: -187.766802 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -469.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.027487 (E_RNA) where: Base-Base interactions energy: -275.875 where: short stacking energy: -147.347 Base-Backbone interact. energy: -1.130 local terms energy: -192.022227 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -313.958568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.958568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.958568 (E_RNA) where: Base-Base interactions energy: -165.759 where: short stacking energy: -98.426 Base-Backbone interact. energy: 3.261 local terms energy: -151.461084 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -326.067718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.067718 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -88.324 Base-Backbone interact. energy: 0.820 local terms energy: -157.515156 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -12.393 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -369.918545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.918545 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.041 local terms energy: -167.940012 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -15.392 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -866.228052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.228052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.228052 (E_RNA) where: Base-Base interactions energy: -585.773 where: short stacking energy: -258.499 Base-Backbone interact. energy: -1.961 local terms energy: -278.493529 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -77.583 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -807.907974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.907974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.907974 (E_RNA) where: Base-Base interactions energy: -538.750 where: short stacking energy: -252.573 Base-Backbone interact. energy: 0.094 local terms energy: -269.252275 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -863.425297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.425297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.425297 (E_RNA) where: Base-Base interactions energy: -596.890 where: short stacking energy: -267.546 Base-Backbone interact. energy: -2.078 local terms energy: -264.457251 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -814.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.947723 (E_RNA) where: Base-Base interactions energy: -550.989 where: short stacking energy: -228.756 Base-Backbone interact. energy: -0.606 local terms energy: -263.352564 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -71.286 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -685.371202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.371202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.371202 (E_RNA) where: Base-Base interactions energy: -481.172 where: short stacking energy: -201.121 Base-Backbone interact. energy: 1.423 local terms energy: -205.622166 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -560.612415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612415 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -165.867 Base-Backbone interact. energy: 1.646 local terms energy: -185.281463 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -33.965 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -491.079547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.079547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079547 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.083 local terms energy: -171.194729 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -359.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226000 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -122.341 Base-Backbone interact. energy: 1.484 local terms energy: -163.992441 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -366.829052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829052 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -100.162 Base-Backbone interact. energy: 0.597 local terms energy: -164.444640 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -9.434 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: 184 Temperature: 1.350000 Total energy: -299.519379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.519379 (E_RNA) where: Base-Base interactions energy: -148.053 where: short stacking energy: -94.660 Base-Backbone interact. energy: -1.273 local terms energy: -150.193511 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -2.541 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -867.588315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.588315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.588315 (E_RNA) where: Base-Base interactions energy: -600.070 where: short stacking energy: -256.007 Base-Backbone interact. energy: -0.994 local terms energy: -266.525037 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -72.824 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -864.110381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.110381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.110381 (E_RNA) where: Base-Base interactions energy: -595.482 where: short stacking energy: -252.964 Base-Backbone interact. energy: -1.604 local terms energy: -267.025068 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -76.682 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -809.690067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.690067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.690067 (E_RNA) where: Base-Base interactions energy: -547.184 where: short stacking energy: -262.305 Base-Backbone interact. energy: -1.615 local terms energy: -260.890814 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -809.706590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.706590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.706590 (E_RNA) where: Base-Base interactions energy: -557.935 where: short stacking energy: -222.602 Base-Backbone interact. energy: -0.963 local terms energy: -250.807890 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -716.949506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.949506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.949506 (E_RNA) where: Base-Base interactions energy: -484.134 where: short stacking energy: -214.933 Base-Backbone interact. energy: -1.040 local terms energy: -231.775827 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -629.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.775066 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -184.552 Base-Backbone interact. energy: -3.434 local terms energy: -215.259323 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -45.388 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -485.037059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037059 (E_RNA) where: Base-Base interactions energy: -302.701 where: short stacking energy: -145.433 Base-Backbone interact. energy: 2.462 local terms energy: -184.797881 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -405.455864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.455864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.455864 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.336 local terms energy: -171.846055 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -323.765549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.765549 (E_RNA) where: Base-Base interactions energy: -163.571 where: short stacking energy: -99.034 Base-Backbone interact. energy: 0.890 local terms energy: -161.084144 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -10.087 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -300.166508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.166508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.166508 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -78.372 Base-Backbone interact. energy: -1.039 local terms energy: -158.183725 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -886.417468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.417468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.417468 (E_RNA) where: Base-Base interactions energy: -612.989 where: short stacking energy: -252.650 Base-Backbone interact. energy: -2.331 local terms energy: -271.097855 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -843.015137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.015137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.015137 (E_RNA) where: Base-Base interactions energy: -578.006 where: short stacking energy: -258.223 Base-Backbone interact. energy: 0.702 local terms energy: -265.711181 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -792.930784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.930784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.930784 (E_RNA) where: Base-Base interactions energy: -527.730 where: short stacking energy: -256.442 Base-Backbone interact. energy: -0.262 local terms energy: -264.938991 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -74.839 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -828.623740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.623740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.623740 (E_RNA) where: Base-Base interactions energy: -608.905 where: short stacking energy: -247.142 Base-Backbone interact. energy: 0.500 local terms energy: -220.218920 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -71.244 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: 186 Temperature: 1.100000 Total energy: -702.523065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.523065 (E_RNA) where: Base-Base interactions energy: -481.572 where: short stacking energy: -219.793 Base-Backbone interact. energy: 0.490 local terms energy: -221.440157 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -57.716 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -611.985914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.985914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985914 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.311 local terms energy: -200.352338 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -469.607824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.607824 (E_RNA) where: Base-Base interactions energy: -289.186 where: short stacking energy: -151.067 Base-Backbone interact. energy: 0.365 local terms energy: -180.786986 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -397.248474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.248474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.248474 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -137.061 Base-Backbone interact. energy: 1.729 local terms energy: -153.328866 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -307.109698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109698 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.774 local terms energy: -153.668843 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -311.903851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.903851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903851 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -92.530 Base-Backbone interact. energy: 0.430 local terms energy: -134.266566 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -868.744816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.744816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.744816 (E_RNA) where: Base-Base interactions energy: -598.128 where: short stacking energy: -264.226 Base-Backbone interact. energy: -1.885 local terms energy: -268.731935 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -818.968587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.968587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.968587 (E_RNA) where: Base-Base interactions energy: -540.844 where: short stacking energy: -260.265 Base-Backbone interact. energy: -1.452 local terms energy: -276.672840 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -79.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -830.945764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.945764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.945764 (E_RNA) where: Base-Base interactions energy: -578.398 where: short stacking energy: -260.504 Base-Backbone interact. energy: -0.827 local terms energy: -251.721581 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -778.668471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.668471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.668471 (E_RNA) where: Base-Base interactions energy: -538.935 where: short stacking energy: -218.502 Base-Backbone interact. energy: -0.929 local terms energy: -238.804972 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -703.569817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.569817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.569817 (E_RNA) where: Base-Base interactions energy: -471.915 where: short stacking energy: -201.775 Base-Backbone interact. energy: 0.799 local terms energy: -232.454438 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -607.926884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926884 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -170.601 Base-Backbone interact. energy: -1.978 local terms energy: -202.849037 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -26.310 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -492.982179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982179 (E_RNA) where: Base-Base interactions energy: -291.540 where: short stacking energy: -160.393 Base-Backbone interact. energy: -1.515 local terms energy: -199.927654 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -394.077253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.077253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.077253 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.993 local terms energy: -153.829965 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -317.596548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596548 (E_RNA) where: Base-Base interactions energy: -157.079 where: short stacking energy: -97.398 Base-Backbone interact. energy: -2.034 local terms energy: -158.484215 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -295.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.368008 (E_RNA) where: Base-Base interactions energy: -156.503 where: short stacking energy: -92.060 Base-Backbone interact. energy: 0.810 local terms energy: -139.674681 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -869.227772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.227772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.227772 (E_RNA) where: Base-Base interactions energy: -604.666 where: short stacking energy: -253.544 Base-Backbone interact. energy: -1.840 local terms energy: -262.722401 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -815.407841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.407841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.407841 (E_RNA) where: Base-Base interactions energy: -535.499 where: short stacking energy: -250.780 Base-Backbone interact. energy: -1.394 local terms energy: -278.515748 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -79.275 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -816.010750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.010750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.010750 (E_RNA) where: Base-Base interactions energy: -555.247 where: short stacking energy: -242.307 Base-Backbone interact. energy: -0.585 local terms energy: -260.178184 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -795.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.857740 (E_RNA) where: Base-Base interactions energy: -554.033 where: short stacking energy: -237.720 Base-Backbone interact. energy: -2.669 local terms energy: -239.156509 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -69.491 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -633.161825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.161825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.161825 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.528 local terms energy: -213.764345 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -36.615 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -669.195644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.195644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.195644 (E_RNA) where: Base-Base interactions energy: -455.305 where: short stacking energy: -191.511 Base-Backbone interact. energy: -1.401 local terms energy: -212.490219 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -502.784112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.784112 (E_RNA) where: Base-Base interactions energy: -309.496 where: short stacking energy: -146.532 Base-Backbone interact. energy: 2.136 local terms energy: -195.424629 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -28.891 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -398.308250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.308250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.308250 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -111.927 Base-Backbone interact. energy: 4.415 local terms energy: -170.468460 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -321.878517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.878517 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -73.816 Base-Backbone interact. energy: -1.048 local terms energy: -152.971890 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -296.531347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.531347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.531347 (E_RNA) where: Base-Base interactions energy: -150.893 where: short stacking energy: -79.385 Base-Backbone interact. energy: 0.981 local terms energy: -146.619155 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -861.033405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.033405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.033405 (E_RNA) where: Base-Base interactions energy: -591.504 where: short stacking energy: -248.615 Base-Backbone interact. energy: -1.697 local terms energy: -267.831835 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -839.025783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.025783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.025783 (E_RNA) where: Base-Base interactions energy: -562.612 where: short stacking energy: -273.087 Base-Backbone interact. energy: -0.813 local terms energy: -275.600220 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -808.817215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.817215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.817215 (E_RNA) where: Base-Base interactions energy: -562.671 where: short stacking energy: -223.342 Base-Backbone interact. energy: -2.022 local terms energy: -244.124289 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -806.473296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.473296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.473296 (E_RNA) where: Base-Base interactions energy: -558.623 where: short stacking energy: -220.183 Base-Backbone interact. energy: -2.121 local terms energy: -245.729797 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -60.910 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -640.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.367072 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -179.452 Base-Backbone interact. energy: 0.090 local terms energy: -212.380708 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -651.416184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416184 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -192.724 Base-Backbone interact. energy: -1.138 local terms energy: -211.438156 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -499.985616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.985616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.985616 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.449 local terms energy: -185.268950 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -406.164560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.164560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.164560 (E_RNA) where: Base-Base interactions energy: -246.381 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.647 local terms energy: -159.136524 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -330.077250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.077250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.077250 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.504 local terms energy: -138.955768 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -2.525 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: -340.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146456 (E_RNA) where: Base-Base interactions energy: -205.786 where: short stacking energy: -116.024 Base-Backbone interact. energy: 0.094 local terms energy: -134.454037 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -860.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.774509 (E_RNA) where: Base-Base interactions energy: -588.539 where: short stacking energy: -264.047 Base-Backbone interact. energy: -2.292 local terms energy: -269.943385 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -74.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -818.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.345131 (E_RNA) where: Base-Base interactions energy: -539.098 where: short stacking energy: -261.797 Base-Backbone interact. energy: 0.528 local terms energy: -279.774757 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -831.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.040911 (E_RNA) where: Base-Base interactions energy: -576.754 where: short stacking energy: -244.088 Base-Backbone interact. energy: -2.286 local terms energy: -252.000743 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -69.037 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: 190 Temperature: 1.050000 Total energy: -810.180452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.180452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.180452 (E_RNA) where: Base-Base interactions energy: -563.392 where: short stacking energy: -242.998 Base-Backbone interact. energy: -0.902 local terms energy: -245.886397 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -671.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.936873 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -191.453 Base-Backbone interact. energy: 0.268 local terms energy: -244.440220 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -682.740657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.740657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.740657 (E_RNA) where: Base-Base interactions energy: -456.945 where: short stacking energy: -203.025 Base-Backbone interact. energy: -1.143 local terms energy: -224.653159 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -503.978828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978828 (E_RNA) where: Base-Base interactions energy: -306.671 where: short stacking energy: -146.681 Base-Backbone interact. energy: -1.056 local terms energy: -196.252228 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -397.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.547954 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -131.824 Base-Backbone interact. energy: 0.150 local terms energy: -164.133030 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -335.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.925782 (E_RNA) where: Base-Base interactions energy: -201.832 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.811 local terms energy: -133.282555 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -304.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.939528 (E_RNA) where: Base-Base interactions energy: -168.358 where: short stacking energy: -87.778 Base-Backbone interact. energy: 2.467 local terms energy: -139.048003 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -866.425565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.425565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.425565 (E_RNA) where: Base-Base interactions energy: -608.267 where: short stacking energy: -250.476 Base-Backbone interact. energy: -0.896 local terms energy: -257.262010 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -70.688 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -807.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.447072 (E_RNA) where: Base-Base interactions energy: -542.034 where: short stacking energy: -249.800 Base-Backbone interact. energy: -2.305 local terms energy: -263.107434 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -802.899725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.899725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.899725 (E_RNA) where: Base-Base interactions energy: -547.539 where: short stacking energy: -235.680 Base-Backbone interact. energy: -2.566 local terms energy: -252.794714 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -73.328 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -785.843756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.843756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.843756 (E_RNA) where: Base-Base interactions energy: -537.054 where: short stacking energy: -223.016 Base-Backbone interact. energy: -1.698 local terms energy: -247.092380 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -612.620707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.620707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.620707 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -204.222 Base-Backbone interact. energy: -2.568 local terms energy: -217.813788 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -673.990290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.990290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.990290 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -199.721 Base-Backbone interact. energy: -1.209 local terms energy: -222.452946 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -35.131 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -491.165794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165794 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.922 local terms energy: -186.203392 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -395.813451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.813451 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -112.046 Base-Backbone interact. energy: 0.480 local terms energy: -165.519570 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -19.682 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -332.626786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.626786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.626786 (E_RNA) where: Base-Base interactions energy: -181.488 where: short stacking energy: -93.417 Base-Backbone interact. energy: 0.827 local terms energy: -151.966039 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -6.965 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -284.808151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.808151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.808151 (E_RNA) where: Base-Base interactions energy: -136.122 where: short stacking energy: -75.807 Base-Backbone interact. energy: 1.966 local terms energy: -150.651787 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -876.452599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.452599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.452599 (E_RNA) where: Base-Base interactions energy: -604.557 where: short stacking energy: -245.157 Base-Backbone interact. energy: -3.392 local terms energy: -268.504525 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -793.854814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.854814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.854814 (E_RNA) where: Base-Base interactions energy: -534.214 where: short stacking energy: -259.559 Base-Backbone interact. energy: -1.148 local terms energy: -258.493545 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -844.593741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.593741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.593741 (E_RNA) where: Base-Base interactions energy: -580.107 where: short stacking energy: -257.272 Base-Backbone interact. energy: 0.838 local terms energy: -265.324577 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -800.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.004640 (E_RNA) where: Base-Base interactions energy: -557.502 where: short stacking energy: -240.714 Base-Backbone interact. energy: -0.838 local terms energy: -241.664413 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -702.845909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.845909 (E_RNA) where: Base-Base interactions energy: -475.962 where: short stacking energy: -224.632 Base-Backbone interact. energy: -1.904 local terms energy: -224.979887 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -591.349083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349083 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -170.569 Base-Backbone interact. energy: 0.975 local terms energy: -186.182400 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -486.913769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913769 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -144.551 Base-Backbone interact. energy: 0.919 local terms energy: -215.584479 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -391.409065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.409065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.409065 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -125.984 Base-Backbone interact. energy: -1.151 local terms energy: -172.240000 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -321.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181182 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -94.605 Base-Backbone interact. energy: 0.742 local terms energy: -156.911694 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -11.628 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -350.444804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.444804 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -97.851 Base-Backbone interact. energy: 0.652 local terms energy: -145.387893 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -13.483 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -850.193252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.193252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.193252 (E_RNA) where: Base-Base interactions energy: -595.649 where: short stacking energy: -251.545 Base-Backbone interact. energy: 0.550 local terms energy: -255.094365 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -67.462 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -826.903162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.903162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.903162 (E_RNA) where: Base-Base interactions energy: -563.141 where: short stacking energy: -239.037 Base-Backbone interact. energy: -0.451 local terms energy: -263.310928 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -70.779 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -773.156273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.156273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.156273 (E_RNA) where: Base-Base interactions energy: -522.164 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.112 local terms energy: -249.879827 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -742.250976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.250976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.250976 (E_RNA) where: Base-Base interactions energy: -482.312 where: short stacking energy: -213.000 Base-Backbone interact. energy: -1.937 local terms energy: -258.002109 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -68.526 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -768.346435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.346435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.346435 (E_RNA) where: Base-Base interactions energy: -505.723 where: short stacking energy: -229.886 Base-Backbone interact. energy: 1.444 local terms energy: -264.067232 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -74.245 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -597.638044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638044 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -176.246 Base-Backbone interact. energy: 1.077 local terms energy: -212.723124 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -479.973610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.973610 (E_RNA) where: Base-Base interactions energy: -297.156 where: short stacking energy: -140.917 Base-Backbone interact. energy: 0.691 local terms energy: -183.508625 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -27.994 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -400.196226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.196226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.196226 (E_RNA) where: Base-Base interactions energy: -222.169 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.189 local terms energy: -177.838545 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -343.411052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.411052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.411052 (E_RNA) where: Base-Base interactions energy: -179.751 where: short stacking energy: -108.445 Base-Backbone interact. energy: 2.353 local terms energy: -166.013805 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -314.470244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.470244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.470244 (E_RNA) where: Base-Base interactions energy: -157.914 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.816 local terms energy: -155.740260 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.045 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -862.678055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.678055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.678055 (E_RNA) where: Base-Base interactions energy: -580.475 where: short stacking energy: -235.078 Base-Backbone interact. energy: -1.978 local terms energy: -280.225042 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -70.284 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -838.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.070929 (E_RNA) where: Base-Base interactions energy: -584.096 where: short stacking energy: -247.559 Base-Backbone interact. energy: 4.915 local terms energy: -258.890262 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -68.545 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -758.460697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.460697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.460697 (E_RNA) where: Base-Base interactions energy: -505.835 where: short stacking energy: -224.167 Base-Backbone interact. energy: -0.690 local terms energy: -251.935898 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -760.413328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.413328 (E_RNA) where: Base-Base interactions energy: -501.955 where: short stacking energy: -240.553 Base-Backbone interact. energy: -0.964 local terms energy: -257.494512 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -71.406 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -798.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.396717 (E_RNA) where: Base-Base interactions energy: -555.406 where: short stacking energy: -244.542 Base-Backbone interact. energy: 0.325 local terms energy: -243.316284 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -76.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -609.846173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.846173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846173 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -201.523 Base-Backbone interact. energy: 3.409 local terms energy: -203.926246 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -39.440 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -497.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.237184 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.231 local terms energy: -185.008507 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -402.037811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.037811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.037811 (E_RNA) where: Base-Base interactions energy: -220.055 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.357 local terms energy: -181.626533 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -24.799 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -332.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697598 (E_RNA) where: Base-Base interactions energy: -186.518 where: short stacking energy: -106.576 Base-Backbone interact. energy: 0.423 local terms energy: -146.602653 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -302.403810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403810 (E_RNA) where: Base-Base interactions energy: -139.796 where: short stacking energy: -81.191 Base-Backbone interact. energy: 1.638 local terms energy: -164.245966 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -868.615169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.615169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.615169 (E_RNA) where: Base-Base interactions energy: -606.895 where: short stacking energy: -250.972 Base-Backbone interact. energy: -1.183 local terms energy: -260.537034 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -855.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.209266 (E_RNA) where: Base-Base interactions energy: -581.012 where: short stacking energy: -262.134 Base-Backbone interact. energy: -4.393 local terms energy: -269.804852 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -767.297274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.297274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.297274 (E_RNA) where: Base-Base interactions energy: -526.881 where: short stacking energy: -239.399 Base-Backbone interact. energy: -1.682 local terms energy: -238.734767 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -811.764879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.764879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.764879 (E_RNA) where: Base-Base interactions energy: -533.818 where: short stacking energy: -234.025 Base-Backbone interact. energy: -1.601 local terms energy: -276.345545 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -81.438 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -749.760152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.760152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.760152 (E_RNA) where: Base-Base interactions energy: -519.624 where: short stacking energy: -236.925 Base-Backbone interact. energy: -0.875 local terms energy: -229.260813 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -606.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300525 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -182.684 Base-Backbone interact. energy: -3.641 local terms energy: -200.220089 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -508.597192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597192 (E_RNA) where: Base-Base interactions energy: -316.554 where: short stacking energy: -159.275 Base-Backbone interact. energy: 0.134 local terms energy: -192.177929 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -394.624482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624482 (E_RNA) where: Base-Base interactions energy: -217.656 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.643 local terms energy: -176.325469 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -19.084 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: 195 Temperature: 1.300000 Total energy: -322.774916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.774916 (E_RNA) where: Base-Base interactions energy: -159.908 where: short stacking energy: -91.159 Base-Backbone interact. energy: -1.298 local terms energy: -161.569780 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -7.125 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: 195 Temperature: 1.350000 Total energy: -310.779916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.779916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.779916 (E_RNA) where: Base-Base interactions energy: -164.601 where: short stacking energy: -87.293 Base-Backbone interact. energy: 4.941 local terms energy: -151.119653 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -858.531762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.531762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.531762 (E_RNA) where: Base-Base interactions energy: -592.591 where: short stacking energy: -245.253 Base-Backbone interact. energy: 1.105 local terms energy: -267.045695 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -849.471647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.471647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.471647 (E_RNA) where: Base-Base interactions energy: -591.012 where: short stacking energy: -245.078 Base-Backbone interact. energy: -4.659 local terms energy: -253.800508 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -830.731352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.731352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.731352 (E_RNA) where: Base-Base interactions energy: -565.373 where: short stacking energy: -231.510 Base-Backbone interact. energy: -1.261 local terms energy: -264.096970 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -75.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -736.970383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.970383 (E_RNA) where: Base-Base interactions energy: -505.419 where: short stacking energy: -211.339 Base-Backbone interact. energy: 0.255 local terms energy: -231.805880 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -750.880611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.880611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.880611 (E_RNA) where: Base-Base interactions energy: -494.258 where: short stacking energy: -239.565 Base-Backbone interact. energy: -1.938 local terms energy: -254.684086 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -610.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891557 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -181.852 Base-Backbone interact. energy: 1.050 local terms energy: -206.795685 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -28.115 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -435.846639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.846639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846639 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.995 local terms energy: -192.800176 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -455.514987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.514987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.514987 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -127.764 Base-Backbone interact. energy: -2.630 local terms energy: -196.074295 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -318.920769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.920769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.920769 (E_RNA) where: Base-Base interactions energy: -157.221 where: short stacking energy: -84.002 Base-Backbone interact. energy: 1.827 local terms energy: -163.526021 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -347.484364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.484364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.484364 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.693 local terms energy: -134.770975 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -859.264534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.264534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.264534 (E_RNA) where: Base-Base interactions energy: -599.056 where: short stacking energy: -257.216 Base-Backbone interact. energy: -1.321 local terms energy: -258.887518 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -73.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -841.272497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.272497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.272497 (E_RNA) where: Base-Base interactions energy: -569.548 where: short stacking energy: -244.188 Base-Backbone interact. energy: -1.105 local terms energy: -270.618944 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -79.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -837.546773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.546773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.546773 (E_RNA) where: Base-Base interactions energy: -581.524 where: short stacking energy: -258.306 Base-Backbone interact. energy: -1.684 local terms energy: -254.338652 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -770.586025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.586025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.586025 (E_RNA) where: Base-Base interactions energy: -500.170 where: short stacking energy: -241.742 Base-Backbone interact. energy: -1.716 local terms energy: -268.699424 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -74.488 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -666.729962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.729962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.729962 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -185.165 Base-Backbone interact. energy: -2.969 local terms energy: -225.328234 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.908 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -600.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896633 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -190.451 Base-Backbone interact. energy: -3.575 local terms energy: -201.644032 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -37.173 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -444.940550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.940550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.940550 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.237 local terms energy: -196.933908 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -464.610890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.610890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610890 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -147.174 Base-Backbone interact. energy: 1.857 local terms energy: -175.684838 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -307.828212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.828212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828212 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -88.706 Base-Backbone interact. energy: -1.045 local terms energy: -128.729194 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -328.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.414502 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -90.249 Base-Backbone interact. energy: -1.732 local terms energy: -137.387344 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -861.200746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.200746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.200746 (E_RNA) where: Base-Base interactions energy: -597.361 where: short stacking energy: -247.744 Base-Backbone interact. energy: -3.434 local terms energy: -260.405761 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -850.714015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.714015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.714015 (E_RNA) where: Base-Base interactions energy: -584.047 where: short stacking energy: -262.447 Base-Backbone interact. energy: -0.369 local terms energy: -266.297177 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -76.057 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -817.938238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.938238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.938238 (E_RNA) where: Base-Base interactions energy: -565.410 where: short stacking energy: -244.709 Base-Backbone interact. energy: -1.367 local terms energy: -251.161424 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -724.863897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.863897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.863897 (E_RNA) where: Base-Base interactions energy: -483.857 where: short stacking energy: -221.168 Base-Backbone interact. energy: -0.945 local terms energy: -240.061463 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -700.192989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.192989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.192989 (E_RNA) where: Base-Base interactions energy: -480.158 where: short stacking energy: -194.631 Base-Backbone interact. energy: -0.362 local terms energy: -219.673137 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -595.312089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312089 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -177.427 Base-Backbone interact. energy: -1.586 local terms energy: -211.683963 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.057 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -478.794691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794691 (E_RNA) where: Base-Base interactions energy: -292.985 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.354 local terms energy: -186.163359 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -432.631538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.631538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.631538 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.524 local terms energy: -189.151716 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -369.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311839 (E_RNA) where: Base-Base interactions energy: -187.983 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.289 local terms energy: -181.039365 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -15.393 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -280.108126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.108126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108126 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -85.594 Base-Backbone interact. energy: 2.416 local terms energy: -128.686951 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -863.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.418550 (E_RNA) where: Base-Base interactions energy: -597.517 where: short stacking energy: -253.066 Base-Backbone interact. energy: -1.780 local terms energy: -264.122026 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -845.669604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.669604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.669604 (E_RNA) where: Base-Base interactions energy: -578.403 where: short stacking energy: -246.760 Base-Backbone interact. energy: -1.260 local terms energy: -266.006407 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -74.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -824.956375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.956375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956375 (E_RNA) where: Base-Base interactions energy: -558.096 where: short stacking energy: -250.221 Base-Backbone interact. energy: 1.520 local terms energy: -268.379770 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -725.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.154220 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -216.898 Base-Backbone interact. energy: 1.717 local terms energy: -241.321130 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -717.011591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.011591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.011591 (E_RNA) where: Base-Base interactions energy: -489.498 where: short stacking energy: -227.310 Base-Backbone interact. energy: -1.713 local terms energy: -225.800642 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -588.409103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409103 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.028 local terms energy: -206.028726 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -28.412 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -494.435465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.435465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435465 (E_RNA) where: Base-Base interactions energy: -317.091 where: short stacking energy: -151.625 Base-Backbone interact. energy: -1.195 local terms energy: -176.149637 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -402.156826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.156826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156826 (E_RNA) where: Base-Base interactions energy: -235.653 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.476 local terms energy: -166.027818 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -24.772 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -346.676120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.676120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.676120 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -101.005 Base-Backbone interact. energy: 1.983 local terms energy: -176.667316 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -299.799521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.799521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.799521 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -95.654 Base-Backbone interact. energy: -1.273 local terms energy: -139.074355 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -880.424668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.424668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.424668 (E_RNA) where: Base-Base interactions energy: -602.663 where: short stacking energy: -263.580 Base-Backbone interact. energy: -0.815 local terms energy: -276.946760 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -82.551 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: 200 Temperature: 0.950000 Total energy: -845.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.049182 (E_RNA) where: Base-Base interactions energy: -579.726 where: short stacking energy: -240.312 Base-Backbone interact. energy: -1.253 local terms energy: -264.069992 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -69.635 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -810.666040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.666040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.666040 (E_RNA) where: Base-Base interactions energy: -571.715 where: short stacking energy: -247.493 Base-Backbone interact. energy: -2.847 local terms energy: -236.104609 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -77.471 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: 200 Temperature: 1.050000 Total energy: -734.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.555504 (E_RNA) where: Base-Base interactions energy: -501.229 where: short stacking energy: -221.829 Base-Backbone interact. energy: -0.742 local terms energy: -232.584402 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -718.616523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.616523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.616523 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -214.792 Base-Backbone interact. energy: -0.407 local terms energy: -242.094936 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.648116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648116 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -153.614 Base-Backbone interact. energy: -3.123 local terms energy: -208.985068 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -503.852070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852070 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.620 local terms energy: -184.681014 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -415.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.806984 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -140.257 Base-Backbone interact. energy: 0.417 local terms energy: -189.977962 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -31.590 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -352.053439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.053439 (E_RNA) where: Base-Base interactions energy: -185.899 where: short stacking energy: -110.845 Base-Backbone interact. energy: -0.897 local terms energy: -165.257115 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -318.127403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127403 (E_RNA) where: Base-Base interactions energy: -176.468 where: short stacking energy: -103.674 Base-Backbone interact. energy: 0.677 local terms energy: -142.336292 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -868.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.544985 (E_RNA) where: Base-Base interactions energy: -584.496 where: short stacking energy: -251.591 Base-Backbone interact. energy: -1.925 local terms energy: -282.124434 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -78.605 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -852.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.834046 (E_RNA) where: Base-Base interactions energy: -596.837 where: short stacking energy: -244.952 Base-Backbone interact. energy: -2.030 local terms energy: -253.967594 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -818.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.283727 (E_RNA) where: Base-Base interactions energy: -562.943 where: short stacking energy: -242.695 Base-Backbone interact. energy: -0.863 local terms energy: -254.476956 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -77.552 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -740.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.726755 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -242.770 Base-Backbone interact. energy: -1.707 local terms energy: -235.615088 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -724.917902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.917902 (E_RNA) where: Base-Base interactions energy: -487.289 where: short stacking energy: -203.893 Base-Backbone interact. energy: 0.156 local terms energy: -237.784497 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -603.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227532 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -185.109 Base-Backbone interact. energy: -0.892 local terms energy: -202.128268 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -511.117461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.117461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117461 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -181.250 Base-Backbone interact. energy: 0.496 local terms energy: -186.326813 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -29.800 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -422.758830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.758830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.758830 (E_RNA) where: Base-Base interactions energy: -245.685 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.633 local terms energy: -176.440739 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -336.066736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.066736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066736 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -100.947 Base-Backbone interact. energy: 0.705 local terms energy: -148.137779 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -327.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.223632 (E_RNA) where: Base-Base interactions energy: -156.662 where: short stacking energy: -93.898 Base-Backbone interact. energy: -1.664 local terms energy: -168.897705 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -864.682540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.682540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.682540 (E_RNA) where: Base-Base interactions energy: -605.482 where: short stacking energy: -238.818 Base-Backbone interact. energy: 0.849 local terms energy: -260.049092 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -841.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.684209 (E_RNA) where: Base-Base interactions energy: -580.170 where: short stacking energy: -245.067 Base-Backbone interact. energy: -1.243 local terms energy: -260.271221 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -72.947 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -819.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.859890 (E_RNA) where: Base-Base interactions energy: -555.708 where: short stacking energy: -228.721 Base-Backbone interact. energy: -0.514 local terms energy: -263.637976 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -72.096 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -724.669086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.669086 (E_RNA) where: Base-Base interactions energy: -484.423 where: short stacking energy: -232.881 Base-Backbone interact. energy: -3.076 local terms energy: -237.169969 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -734.880561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.880561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.880561 (E_RNA) where: Base-Base interactions energy: -498.868 where: short stacking energy: -205.330 Base-Backbone interact. energy: -2.051 local terms energy: -233.961366 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -610.490692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.490692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490692 (E_RNA) where: Base-Base interactions energy: -394.116 where: short stacking energy: -190.870 Base-Backbone interact. energy: -1.318 local terms energy: -215.056931 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -47.302 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -492.416829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.416829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416829 (E_RNA) where: Base-Base interactions energy: -298.392 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.341 local terms energy: -193.683599 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -23.851 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -444.813266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813266 (E_RNA) where: Base-Base interactions energy: -257.612 where: short stacking energy: -127.282 Base-Backbone interact. energy: -1.174 local terms energy: -186.027990 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -39.796 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -376.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.874504 (E_RNA) where: Base-Base interactions energy: -225.064 where: short stacking energy: -108.450 Base-Backbone interact. energy: 0.313 local terms energy: -152.123273 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -8.129 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -302.314142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.314142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.314142 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.421 local terms energy: -152.406980 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: 0.533 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -863.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.924422 (E_RNA) where: Base-Base interactions energy: -590.184 where: short stacking energy: -231.407 Base-Backbone interact. energy: -0.616 local terms energy: -273.125191 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -858.153440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.153440 (E_RNA) where: Base-Base interactions energy: -587.651 where: short stacking energy: -264.792 Base-Backbone interact. energy: -1.483 local terms energy: -269.019254 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -76.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -810.902023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.902023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.902023 (E_RNA) where: Base-Base interactions energy: -574.902 where: short stacking energy: -235.999 Base-Backbone interact. energy: -2.299 local terms energy: -233.700932 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -776.042002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.042002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.042002 (E_RNA) where: Base-Base interactions energy: -540.945 where: short stacking energy: -229.092 Base-Backbone interact. energy: -1.313 local terms energy: -233.783713 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -74.181 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -716.475299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475299 (E_RNA) where: Base-Base interactions energy: -476.543 where: short stacking energy: -213.281 Base-Backbone interact. energy: -0.775 local terms energy: -239.157370 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -606.587665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.587665 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -193.020 Base-Backbone interact. energy: -0.629 local terms energy: -218.131288 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -489.986392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.986392 (E_RNA) where: Base-Base interactions energy: -289.089 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.615 local terms energy: -200.282894 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -26.110 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -398.573337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.573337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.573337 (E_RNA) where: Base-Base interactions energy: -209.628 where: short stacking energy: -117.098 Base-Backbone interact. energy: 0.168 local terms energy: -189.113172 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -337.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234449 (E_RNA) where: Base-Base interactions energy: -172.875 where: short stacking energy: -98.250 Base-Backbone interact. energy: -1.168 local terms energy: -163.191027 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -301.163910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.163910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163910 (E_RNA) where: Base-Base interactions energy: -158.980 where: short stacking energy: -91.398 Base-Backbone interact. energy: 3.228 local terms energy: -145.412098 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -851.093726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.093726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.093726 (E_RNA) where: Base-Base interactions energy: -582.241 where: short stacking energy: -250.906 Base-Backbone interact. energy: -0.677 local terms energy: -268.175098 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -75.589 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -850.188847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.188847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.188847 (E_RNA) where: Base-Base interactions energy: -589.758 where: short stacking energy: -238.974 Base-Backbone interact. energy: -1.393 local terms energy: -259.038094 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -820.945883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.945883 (E_RNA) where: Base-Base interactions energy: -560.229 where: short stacking energy: -249.696 Base-Backbone interact. energy: -2.193 local terms energy: -258.523418 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -75.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -757.649025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.649025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.649025 (E_RNA) where: Base-Base interactions energy: -515.140 where: short stacking energy: -230.672 Base-Backbone interact. energy: -1.448 local terms energy: -241.061641 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -65.847 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -693.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.247781 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -219.877 Base-Backbone interact. energy: 0.596 local terms energy: -242.821889 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -61.132 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -603.116822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116822 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -171.077 Base-Backbone interact. energy: -1.636 local terms energy: -208.774825 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -41.694 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: 204 Temperature: 1.200000 Total energy: -499.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266889 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -152.857 Base-Backbone interact. energy: -1.566 local terms energy: -195.438813 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -438.684926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.684926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684926 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.630 local terms energy: -165.963303 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -341.592220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.592220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.592220 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -81.888 Base-Backbone interact. energy: -2.584 local terms energy: -150.170076 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -279.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.679241 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -91.906 Base-Backbone interact. energy: 1.745 local terms energy: -126.471415 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -7.177 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -860.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.843720 (E_RNA) where: Base-Base interactions energy: -597.846 where: short stacking energy: -249.216 Base-Backbone interact. energy: -0.544 local terms energy: -262.453353 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -844.450288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.450288 (E_RNA) where: Base-Base interactions energy: -575.412 where: short stacking energy: -246.574 Base-Backbone interact. energy: -0.652 local terms energy: -268.386165 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -82.277 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -810.107553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.107553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.107553 (E_RNA) where: Base-Base interactions energy: -561.046 where: short stacking energy: -236.699 Base-Backbone interact. energy: 0.061 local terms energy: -249.123289 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -749.571799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.571799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.571799 (E_RNA) where: Base-Base interactions energy: -496.070 where: short stacking energy: -249.785 Base-Backbone interact. energy: -2.574 local terms energy: -250.927858 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -718.783920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.783920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.783920 (E_RNA) where: Base-Base interactions energy: -473.293 where: short stacking energy: -201.250 Base-Backbone interact. energy: -0.547 local terms energy: -244.944110 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -596.816321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816321 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -179.975 Base-Backbone interact. energy: -1.447 local terms energy: -213.946391 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -22.350 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -490.886690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886690 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -143.653 Base-Backbone interact. energy: -1.212 local terms energy: -202.781981 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -28.616 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: 205 Temperature: 1.250000 Total energy: -344.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257580 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -106.760 Base-Backbone interact. energy: 2.482 local terms energy: -158.908136 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -403.803226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.803226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.803226 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -112.996 Base-Backbone interact. energy: -1.219 local terms energy: -175.993351 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -295.545795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.545795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.545795 (E_RNA) where: Base-Base interactions energy: -152.799 where: short stacking energy: -92.630 Base-Backbone interact. energy: 0.248 local terms energy: -142.994548 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -858.588733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.588733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.588733 (E_RNA) where: Base-Base interactions energy: -583.120 where: short stacking energy: -249.362 Base-Backbone interact. energy: -0.940 local terms energy: -274.528423 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -77.622 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -861.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.187403 (E_RNA) where: Base-Base interactions energy: -586.678 where: short stacking energy: -255.418 Base-Backbone interact. energy: -0.541 local terms energy: -273.968226 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -81.092 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: 206 Temperature: 1.000000 Total energy: -832.225953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.225953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.225953 (E_RNA) where: Base-Base interactions energy: -582.257 where: short stacking energy: -241.433 Base-Backbone interact. energy: -1.388 local terms energy: -248.580568 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -71.336 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -771.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.795183 (E_RNA) where: Base-Base interactions energy: -518.423 where: short stacking energy: -249.295 Base-Backbone interact. energy: -1.697 local terms energy: -251.674534 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -71.882 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -728.551360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.551360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.551360 (E_RNA) where: Base-Base interactions energy: -490.018 where: short stacking energy: -215.413 Base-Backbone interact. energy: -1.543 local terms energy: -236.990788 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -577.038036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038036 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.698 local terms energy: -198.362280 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -517.038257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.038257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038257 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.991 local terms energy: -205.641295 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -367.642866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.642866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.642866 (E_RNA) where: Base-Base interactions energy: -197.349 where: short stacking energy: -109.877 Base-Backbone interact. energy: 1.070 local terms energy: -171.364372 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -314.131417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.131417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.131417 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -97.880 Base-Backbone interact. energy: -1.537 local terms energy: -154.045595 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -353.890122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890122 (E_RNA) where: Base-Base interactions energy: -197.313 where: short stacking energy: -108.139 Base-Backbone interact. energy: 2.240 local terms energy: -158.817164 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -858.081486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.081486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.081486 (E_RNA) where: Base-Base interactions energy: -575.321 where: short stacking energy: -252.526 Base-Backbone interact. energy: -0.667 local terms energy: -282.093416 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -76.782 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: 207 Temperature: 0.950000 Total energy: -862.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.874116 (E_RNA) where: Base-Base interactions energy: -596.406 where: short stacking energy: -245.858 Base-Backbone interact. energy: -2.896 local terms energy: -263.572131 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -77.025 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -846.430711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.430711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.430711 (E_RNA) where: Base-Base interactions energy: -588.005 where: short stacking energy: -249.876 Base-Backbone interact. energy: -1.065 local terms energy: -257.361041 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -724.888112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.888112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.888112 (E_RNA) where: Base-Base interactions energy: -462.152 where: short stacking energy: -221.314 Base-Backbone interact. energy: -2.684 local terms energy: -260.051658 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -68.866 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -732.157594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.157594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.157594 (E_RNA) where: Base-Base interactions energy: -504.775 where: short stacking energy: -223.144 Base-Backbone interact. energy: -0.743 local terms energy: -226.639555 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -619.583644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.583644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.583644 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.396 local terms energy: -201.521743 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -475.934854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934854 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.651 local terms energy: -184.736378 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -25.704 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -329.655424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.655424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.655424 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -98.825 Base-Backbone interact. energy: -1.595 local terms energy: -154.100005 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -10.497 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -345.514882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514882 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -98.580 Base-Backbone interact. energy: 0.115 local terms energy: -164.884538 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -8.487 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: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -355.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491567 (E_RNA) where: Base-Base interactions energy: -195.994 where: short stacking energy: -112.844 Base-Backbone interact. energy: 2.103 local terms energy: -161.600070 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -886.597469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.597469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.597469 (E_RNA) where: Base-Base interactions energy: -611.373 where: short stacking energy: -265.052 Base-Backbone interact. energy: -3.488 local terms energy: -271.736250 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -852.573983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.573983 (E_RNA) where: Base-Base interactions energy: -576.631 where: short stacking energy: -241.883 Base-Backbone interact. energy: -1.352 local terms energy: -274.590525 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -814.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.862038 (E_RNA) where: Base-Base interactions energy: -555.938 where: short stacking energy: -239.812 Base-Backbone interact. energy: -0.196 local terms energy: -258.727551 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -748.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.046345 (E_RNA) where: Base-Base interactions energy: -493.025 where: short stacking energy: -245.386 Base-Backbone interact. energy: -1.666 local terms energy: -253.354777 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -745.226576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.226576 (E_RNA) where: Base-Base interactions energy: -510.725 where: short stacking energy: -229.908 Base-Backbone interact. energy: 1.199 local terms energy: -235.700472 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -70.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -658.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.913806 (E_RNA) where: Base-Base interactions energy: -458.868 where: short stacking energy: -183.495 Base-Backbone interact. energy: -0.716 local terms energy: -199.330273 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -495.898557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898557 (E_RNA) where: Base-Base interactions energy: -307.901 where: short stacking energy: -154.285 Base-Backbone interact. energy: -2.242 local terms energy: -185.754880 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -378.147915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.147915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.147915 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.456 local terms energy: -179.682678 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -357.231647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231647 (E_RNA) where: Base-Base interactions energy: -202.934 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.613 local terms energy: -153.685247 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -297.794846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.794846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.794846 (E_RNA) where: Base-Base interactions energy: -120.333 where: short stacking energy: -65.787 Base-Backbone interact. energy: 0.728 local terms energy: -178.189327 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -888.765224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.765224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.765224 (E_RNA) where: Base-Base interactions energy: -620.782 where: short stacking energy: -277.910 Base-Backbone interact. energy: -0.836 local terms energy: -267.146746 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -833.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.607484 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -243.701 Base-Backbone interact. energy: -1.058 local terms energy: -253.779273 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -836.123942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.123942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.123942 (E_RNA) where: Base-Base interactions energy: -566.648 where: short stacking energy: -233.587 Base-Backbone interact. energy: -1.595 local terms energy: -267.880532 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -71.234 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: 209 Temperature: 1.050000 Total energy: -752.521544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.521544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.521544 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -233.910 Base-Backbone interact. energy: -2.269 local terms energy: -262.058772 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -73.361 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -742.365549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.365549 (E_RNA) where: Base-Base interactions energy: -505.301 where: short stacking energy: -219.172 Base-Backbone interact. energy: -1.696 local terms energy: -235.368837 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -649.593004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.593004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593004 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.165 local terms energy: -220.870724 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -515.990862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990862 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.591 local terms energy: -175.194812 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -21.154 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -375.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002761 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -107.306 Base-Backbone interact. energy: -1.252 local terms energy: -174.440036 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -13.953 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -341.319342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.319342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.319342 (E_RNA) where: Base-Base interactions energy: -171.573 where: short stacking energy: -92.569 Base-Backbone interact. energy: 0.011 local terms energy: -169.757907 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -341.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.993255 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -105.849 Base-Backbone interact. energy: 1.720 local terms energy: -149.868718 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -15.140 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -885.240587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.240587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.240587 (E_RNA) where: Base-Base interactions energy: -610.532 where: short stacking energy: -246.483 Base-Backbone interact. energy: 0.149 local terms energy: -274.857917 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -851.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.054116 (E_RNA) where: Base-Base interactions energy: -567.576 where: short stacking energy: -252.399 Base-Backbone interact. energy: -3.173 local terms energy: -280.304746 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -77.778 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -807.437676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.437676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.437676 (E_RNA) where: Base-Base interactions energy: -561.636 where: short stacking energy: -233.457 Base-Backbone interact. energy: -1.045 local terms energy: -244.757076 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -68.599 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -748.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.430362 (E_RNA) where: Base-Base interactions energy: -498.611 where: short stacking energy: -227.917 Base-Backbone interact. energy: -1.845 local terms energy: -247.973759 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -779.538224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.538224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.538224 (E_RNA) where: Base-Base interactions energy: -528.542 where: short stacking energy: -218.967 Base-Backbone interact. energy: -0.304 local terms energy: -250.692286 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -71.518 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -654.067914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.067914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.067914 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -185.297 Base-Backbone interact. energy: -1.578 local terms energy: -217.507865 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -488.604827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604827 (E_RNA) where: Base-Base interactions energy: -304.824 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.933 local terms energy: -182.847748 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -28.068 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -397.533747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.533747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.533747 (E_RNA) where: Base-Base interactions energy: -214.526 where: short stacking energy: -118.983 Base-Backbone interact. energy: -1.269 local terms energy: -181.738644 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -334.257247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.257247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.257247 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.679 local terms energy: -167.587360 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -20.880 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -288.358033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.358033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.358033 (E_RNA) where: Base-Base interactions energy: -138.648 where: short stacking energy: -76.577 Base-Backbone interact. energy: 2.059 local terms energy: -151.768859 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: 7.090 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -876.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.761372 (E_RNA) where: Base-Base interactions energy: -599.969 where: short stacking energy: -253.359 Base-Backbone interact. energy: -0.529 local terms energy: -276.263643 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -835.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.120513 (E_RNA) where: Base-Base interactions energy: -568.382 where: short stacking energy: -233.741 Base-Backbone interact. energy: -1.183 local terms energy: -265.555353 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -70.806 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: 211 Temperature: 1.000000 Total energy: -814.529529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.529529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.529529 (E_RNA) where: Base-Base interactions energy: -557.107 where: short stacking energy: -235.054 Base-Backbone interact. energy: -1.001 local terms energy: -256.421807 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -75.005 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -830.306226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.306226 (E_RNA) where: Base-Base interactions energy: -567.946 where: short stacking energy: -249.349 Base-Backbone interact. energy: 0.959 local terms energy: -263.318717 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -721.604846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.604846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.604846 (E_RNA) where: Base-Base interactions energy: -490.782 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.960 local terms energy: -229.863057 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -655.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.510978 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -185.092 Base-Backbone interact. energy: 1.166 local terms energy: -219.553192 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -476.987483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.987483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.987483 (E_RNA) where: Base-Base interactions energy: -303.061 where: short stacking energy: -150.375 Base-Backbone interact. energy: 5.959 local terms energy: -179.885587 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -383.290866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.290866 (E_RNA) where: Base-Base interactions energy: -224.306 where: short stacking energy: -119.313 Base-Backbone interact. energy: 3.660 local terms energy: -162.644955 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -14.087 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -347.812389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812389 (E_RNA) where: Base-Base interactions energy: -175.772 where: short stacking energy: -101.305 Base-Backbone interact. energy: 0.382 local terms energy: -172.422057 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -301.024771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.024771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.024771 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.479 local terms energy: -156.736555 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -883.976293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.976293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.976293 (E_RNA) where: Base-Base interactions energy: -612.607 where: short stacking energy: -256.030 Base-Backbone interact. energy: -2.942 local terms energy: -268.426874 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -835.996766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.996766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.996766 (E_RNA) where: Base-Base interactions energy: -582.417 where: short stacking energy: -247.209 Base-Backbone interact. energy: -2.098 local terms energy: -251.481662 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -72.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -835.542738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.542738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.542738 (E_RNA) where: Base-Base interactions energy: -584.670 where: short stacking energy: -249.920 Base-Backbone interact. energy: -1.401 local terms energy: -249.471543 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -789.867501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.867501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.867501 (E_RNA) where: Base-Base interactions energy: -543.483 where: short stacking energy: -239.239 Base-Backbone interact. energy: -2.247 local terms energy: -244.138206 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -697.538139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.538139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538139 (E_RNA) where: Base-Base interactions energy: -466.763 where: short stacking energy: -210.081 Base-Backbone interact. energy: -1.673 local terms energy: -229.102706 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -62.030 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -655.206657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.206657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.206657 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -185.465 Base-Backbone interact. energy: -2.292 local terms energy: -230.019293 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -54.703 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -486.574281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.574281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.574281 (E_RNA) where: Base-Base interactions energy: -288.654 where: short stacking energy: -143.591 Base-Backbone interact. energy: -1.140 local terms energy: -196.780112 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -412.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.761814 (E_RNA) where: Base-Base interactions energy: -246.101 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.780 local terms energy: -165.880390 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -305.538690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.538690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.538690 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.196 local terms energy: -141.214672 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -313.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.472379 (E_RNA) where: Base-Base interactions energy: -171.022 where: short stacking energy: -90.703 Base-Backbone interact. energy: -1.657 local terms energy: -140.793540 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -873.294609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.294609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.294609 (E_RNA) where: Base-Base interactions energy: -615.013 where: short stacking energy: -261.995 Base-Backbone interact. energy: -3.293 local terms energy: -254.987825 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -821.458122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.458122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.458122 (E_RNA) where: Base-Base interactions energy: -583.026 where: short stacking energy: -251.171 Base-Backbone interact. energy: -0.210 local terms energy: -238.222106 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -825.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.089616 (E_RNA) where: Base-Base interactions energy: -580.180 where: short stacking energy: -242.674 Base-Backbone interact. energy: -2.198 local terms energy: -242.711760 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -71.928 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -792.509089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.509089 (E_RNA) where: Base-Base interactions energy: -536.311 where: short stacking energy: -225.688 Base-Backbone interact. energy: -1.306 local terms energy: -254.892302 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -708.484573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.484573 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -229.120 Base-Backbone interact. energy: -1.465 local terms energy: -234.054070 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -66.161 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -693.769669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.769669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.769669 (E_RNA) where: Base-Base interactions energy: -474.236 where: short stacking energy: -199.097 Base-Backbone interact. energy: -1.576 local terms energy: -217.957172 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -28.170 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -494.359673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.359673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.359673 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -149.480 Base-Backbone interact. energy: -1.239 local terms energy: -194.154567 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -388.485641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485641 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -128.421 Base-Backbone interact. energy: 2.699 local terms energy: -189.479797 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -29.099 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -334.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439407 (E_RNA) where: Base-Base interactions energy: -175.431 where: short stacking energy: -110.096 Base-Backbone interact. energy: -2.163 local terms energy: -156.845329 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -327.158521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.158521 (E_RNA) where: Base-Base interactions energy: -181.155 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.851 local terms energy: -145.152484 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -869.395542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.395542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.395542 (E_RNA) where: Base-Base interactions energy: -593.826 where: short stacking energy: -253.688 Base-Backbone interact. energy: -3.125 local terms energy: -272.443710 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -824.688924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.688924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.688924 (E_RNA) where: Base-Base interactions energy: -570.727 where: short stacking energy: -246.012 Base-Backbone interact. energy: -2.553 local terms energy: -251.409239 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -819.264122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.264122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.264122 (E_RNA) where: Base-Base interactions energy: -569.901 where: short stacking energy: -238.333 Base-Backbone interact. energy: -3.532 local terms energy: -245.830949 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -810.001590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.001590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.001590 (E_RNA) where: Base-Base interactions energy: -560.969 where: short stacking energy: -223.217 Base-Backbone interact. energy: -1.447 local terms energy: -247.586282 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -64.489 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -694.040855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.040855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.040855 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -206.502 Base-Backbone interact. energy: -1.150 local terms energy: -228.556788 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -672.952042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.952042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952042 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -208.342 Base-Backbone interact. energy: -0.484 local terms energy: -228.741837 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -52.885 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: 214 Temperature: 1.200000 Total energy: -498.887158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887158 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -137.587 Base-Backbone interact. energy: -1.897 local terms energy: -198.692581 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -405.004888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.004888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.004888 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -130.707 Base-Backbone interact. energy: 0.035 local terms energy: -164.700886 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -299.254238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.254238 (E_RNA) where: Base-Base interactions energy: -150.646 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.453 local terms energy: -147.155338 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -287.999217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.999217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.999217 (E_RNA) where: Base-Base interactions energy: -147.478 where: short stacking energy: -77.730 Base-Backbone interact. energy: -1.034 local terms energy: -139.487446 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -0.634 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -880.494546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.494546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.494546 (E_RNA) where: Base-Base interactions energy: -611.453 where: short stacking energy: -262.907 Base-Backbone interact. energy: -0.341 local terms energy: -268.701272 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -76.473 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -836.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.994810 (E_RNA) where: Base-Base interactions energy: -581.457 where: short stacking energy: -246.678 Base-Backbone interact. energy: -2.032 local terms energy: -253.506552 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -840.160507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.160507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.160507 (E_RNA) where: Base-Base interactions energy: -588.907 where: short stacking energy: -256.628 Base-Backbone interact. energy: -0.921 local terms energy: -250.332380 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -70.991 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -818.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.050139 (E_RNA) where: Base-Base interactions energy: -562.033 where: short stacking energy: -229.140 Base-Backbone interact. energy: -2.058 local terms energy: -253.958592 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -722.324709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.324709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.324709 (E_RNA) where: Base-Base interactions energy: -505.881 where: short stacking energy: -214.131 Base-Backbone interact. energy: -2.006 local terms energy: -214.437163 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -659.066706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.066706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.066706 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -199.418 Base-Backbone interact. energy: 0.494 local terms energy: -231.035067 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -495.154467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.154467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.154467 (E_RNA) where: Base-Base interactions energy: -295.631 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.089 local terms energy: -199.434833 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -383.648000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.648000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.648000 (E_RNA) where: Base-Base interactions energy: -220.463 where: short stacking energy: -115.486 Base-Backbone interact. energy: 0.907 local terms energy: -164.092923 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -314.512657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.512657 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -106.859 Base-Backbone interact. energy: -1.685 local terms energy: -136.442589 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -278.214233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.214233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.214233 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.434 local terms energy: -147.773110 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -3.388 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -880.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.658278 (E_RNA) where: Base-Base interactions energy: -608.772 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.226 local terms energy: -270.659960 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -78.058 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -858.777461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.777461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.777461 (E_RNA) where: Base-Base interactions energy: -600.380 where: short stacking energy: -239.663 Base-Backbone interact. energy: -0.660 local terms energy: -257.736998 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -844.554860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.554860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.554860 (E_RNA) where: Base-Base interactions energy: -579.957 where: short stacking energy: -242.487 Base-Backbone interact. energy: 1.148 local terms energy: -265.745783 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -69.650 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -820.360621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.360621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.360621 (E_RNA) where: Base-Base interactions energy: -561.966 where: short stacking energy: -225.692 Base-Backbone interact. energy: -1.492 local terms energy: -256.903025 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -719.019263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.019263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.019263 (E_RNA) where: Base-Base interactions energy: -497.893 where: short stacking energy: -231.728 Base-Backbone interact. energy: -1.398 local terms energy: -219.727915 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -626.634597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.634597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.634597 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -172.854 Base-Backbone interact. energy: -2.070 local terms energy: -212.211949 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -40.572 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -457.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.538217 (E_RNA) where: Base-Base interactions energy: -273.371 where: short stacking energy: -150.699 Base-Backbone interact. energy: 1.075 local terms energy: -185.241749 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -376.948165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.948165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.948165 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -118.165 Base-Backbone interact. energy: 0.530 local terms energy: -163.216993 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -321.219953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219953 (E_RNA) where: Base-Base interactions energy: -149.846 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.796 local terms energy: -170.577970 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -336.477609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.477609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.477609 (E_RNA) where: Base-Base interactions energy: -185.614 where: short stacking energy: -100.849 Base-Backbone interact. energy: 1.815 local terms energy: -152.678396 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.004 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -881.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.182729 (E_RNA) where: Base-Base interactions energy: -605.221 where: short stacking energy: -271.513 Base-Backbone interact. energy: -2.961 local terms energy: -273.000549 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -852.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.781198 (E_RNA) where: Base-Base interactions energy: -586.201 where: short stacking energy: -232.978 Base-Backbone interact. energy: -1.832 local terms energy: -264.748349 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -71.733 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -817.849685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.849685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.849685 (E_RNA) where: Base-Base interactions energy: -564.323 where: short stacking energy: -238.119 Base-Backbone interact. energy: -1.847 local terms energy: -251.679347 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -805.517338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.517338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.517338 (E_RNA) where: Base-Base interactions energy: -558.605 where: short stacking energy: -235.025 Base-Backbone interact. energy: -2.649 local terms energy: -244.263356 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -722.184656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184656 (E_RNA) where: Base-Base interactions energy: -489.451 where: short stacking energy: -211.767 Base-Backbone interact. energy: -1.119 local terms energy: -231.613940 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -62.585 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -640.084238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.084238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.084238 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -204.176 Base-Backbone interact. energy: 2.130 local terms energy: -204.058709 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -44.508 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -428.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.413427 (E_RNA) where: Base-Base interactions energy: -267.217 where: short stacking energy: -131.725 Base-Backbone interact. energy: -2.092 local terms energy: -159.105032 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -320.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.809089 (E_RNA) where: Base-Base interactions energy: -164.893 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.480 local terms energy: -155.436501 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -378.915480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915480 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -95.002 Base-Backbone interact. energy: 0.558 local terms energy: -155.719709 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -312.764530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764530 (E_RNA) where: Base-Base interactions energy: -158.789 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.037 local terms energy: -153.938713 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -9.647 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -889.767375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.767375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.767375 (E_RNA) where: Base-Base interactions energy: -627.211 where: short stacking energy: -271.924 Base-Backbone interact. energy: 1.418 local terms energy: -263.974405 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -860.483107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.483107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.483107 (E_RNA) where: Base-Base interactions energy: -590.420 where: short stacking energy: -256.161 Base-Backbone interact. energy: -1.882 local terms energy: -268.181266 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -79.929 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -814.944078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.944078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.944078 (E_RNA) where: Base-Base interactions energy: -566.313 where: short stacking energy: -246.468 Base-Backbone interact. energy: -0.767 local terms energy: -247.863457 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -798.687847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.687847 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -230.679 Base-Backbone interact. energy: -0.256 local terms energy: -236.883401 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -74.319 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -715.547524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.547524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.547524 (E_RNA) where: Base-Base interactions energy: -482.780 where: short stacking energy: -198.093 Base-Backbone interact. energy: -1.786 local terms energy: -230.981749 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -57.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -630.075641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.075641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.075641 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -199.362 Base-Backbone interact. energy: -1.050 local terms energy: -208.944192 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -52.169 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -429.886791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.886791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.886791 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.306 local terms energy: -188.500002 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -19.772 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -332.964700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964700 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -101.416 Base-Backbone interact. energy: -1.012 local terms energy: -157.690404 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -377.145839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145839 (E_RNA) where: Base-Base interactions energy: -220.317 where: short stacking energy: -121.682 Base-Backbone interact. energy: 0.547 local terms energy: -157.375742 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -21.768 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -349.356501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356501 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -89.111 Base-Backbone interact. energy: 3.801 local terms energy: -162.044920 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -885.336073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.336073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.336073 (E_RNA) where: Base-Base interactions energy: -615.256 where: short stacking energy: -262.425 Base-Backbone interact. energy: -0.791 local terms energy: -269.288855 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -74.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -828.418790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.418790 (E_RNA) where: Base-Base interactions energy: -567.593 where: short stacking energy: -251.930 Base-Backbone interact. energy: -1.531 local terms energy: -259.294890 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -71.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -831.751107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.751107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.751107 (E_RNA) where: Base-Base interactions energy: -576.378 where: short stacking energy: -249.717 Base-Backbone interact. energy: -0.866 local terms energy: -254.506856 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -811.272465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.272465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.272465 (E_RNA) where: Base-Base interactions energy: -549.816 where: short stacking energy: -225.035 Base-Backbone interact. energy: -1.224 local terms energy: -260.232131 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -71.036 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -703.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.652674 (E_RNA) where: Base-Base interactions energy: -477.339 where: short stacking energy: -204.879 Base-Backbone interact. energy: 1.310 local terms energy: -227.623654 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -62.397 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -634.408119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.408119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.408119 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -183.570 Base-Backbone interact. energy: -1.458 local terms energy: -214.990152 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -456.132339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132339 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -124.449 Base-Backbone interact. energy: -1.003 local terms energy: -169.948443 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -433.942112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.942112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.942112 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -143.493 Base-Backbone interact. energy: 0.536 local terms energy: -183.263325 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -312.701415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.701415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.701415 (E_RNA) where: Base-Base interactions energy: -159.778 where: short stacking energy: -101.481 Base-Backbone interact. energy: -1.030 local terms energy: -151.892878 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -305.451351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.451351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.451351 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -87.711 Base-Backbone interact. energy: 2.062 local terms energy: -159.378730 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -12.501 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -890.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.937895 (E_RNA) where: Base-Base interactions energy: -620.183 where: short stacking energy: -274.736 Base-Backbone interact. energy: -0.808 local terms energy: -269.946786 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -829.490740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.490740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.490740 (E_RNA) where: Base-Base interactions energy: -574.453 where: short stacking energy: -250.095 Base-Backbone interact. energy: -2.766 local terms energy: -252.271611 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -826.705141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.705141 (E_RNA) where: Base-Base interactions energy: -552.851 where: short stacking energy: -252.150 Base-Backbone interact. energy: -2.531 local terms energy: -271.322751 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -812.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.823965 (E_RNA) where: Base-Base interactions energy: -552.577 where: short stacking energy: -243.544 Base-Backbone interact. energy: -1.932 local terms energy: -258.314221 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -80.153 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -656.286362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.286362 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -192.065 Base-Backbone interact. energy: -1.834 local terms energy: -213.449855 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -681.732145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.732145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.732145 (E_RNA) where: Base-Base interactions energy: -473.153 where: short stacking energy: -189.949 Base-Backbone interact. energy: -1.167 local terms energy: -207.412409 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -471.160733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160733 (E_RNA) where: Base-Base interactions energy: -273.879 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.284 local terms energy: -196.998290 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -410.609509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.609509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.609509 (E_RNA) where: Base-Base interactions energy: -232.104 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.002 local terms energy: -178.503423 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -22.753 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -294.499409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.499409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499409 (E_RNA) where: Base-Base interactions energy: -146.928 where: short stacking energy: -90.901 Base-Backbone interact. energy: -2.365 local terms energy: -145.206499 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -7.184 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -307.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.765292 (E_RNA) where: Base-Base interactions energy: -135.588 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.307 local terms energy: -171.870689 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -865.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.927467 (E_RNA) where: Base-Base interactions energy: -608.197 where: short stacking energy: -268.831 Base-Backbone interact. energy: -1.717 local terms energy: -256.013776 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -73.102 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -828.750737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.750737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.750737 (E_RNA) where: Base-Base interactions energy: -571.642 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.925 local terms energy: -255.183861 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -834.944762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.944762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.944762 (E_RNA) where: Base-Base interactions energy: -575.877 where: short stacking energy: -258.027 Base-Backbone interact. energy: -2.792 local terms energy: -256.275750 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -790.389526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.389526 (E_RNA) where: Base-Base interactions energy: -545.020 where: short stacking energy: -232.496 Base-Backbone interact. energy: -1.750 local terms energy: -243.619275 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -692.151435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.151435 (E_RNA) where: Base-Base interactions energy: -459.505 where: short stacking energy: -212.679 Base-Backbone interact. energy: -0.426 local terms energy: -232.220807 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -672.051342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.051342 (E_RNA) where: Base-Base interactions energy: -462.818 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.053 local terms energy: -209.180580 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -486.337896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337896 (E_RNA) where: Base-Base interactions energy: -294.687 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.284 local terms energy: -191.935060 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -33.758 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: 221 Temperature: 1.250000 Total energy: -423.460651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.460651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.460651 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.039 local terms energy: -178.186760 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -326.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.915941 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.844 local terms energy: -156.866065 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -11.155 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -315.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.811772 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.809 local terms energy: -167.060861 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -877.452701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.452701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.452701 (E_RNA) where: Base-Base interactions energy: -601.129 where: short stacking energy: -248.814 Base-Backbone interact. energy: -1.048 local terms energy: -275.275337 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -834.613177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.613177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.613177 (E_RNA) where: Base-Base interactions energy: -583.919 where: short stacking energy: -242.018 Base-Backbone interact. energy: -1.199 local terms energy: -249.495223 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -74.863 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -846.217538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.217538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.217538 (E_RNA) where: Base-Base interactions energy: -579.289 where: short stacking energy: -246.505 Base-Backbone interact. energy: -3.455 local terms energy: -263.473269 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -782.889540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.889540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.889540 (E_RNA) where: Base-Base interactions energy: -550.298 where: short stacking energy: -237.665 Base-Backbone interact. energy: -0.915 local terms energy: -231.676159 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -663.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.568287 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.332 local terms energy: -224.238540 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -50.693 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -702.649813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.649813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.649813 (E_RNA) where: Base-Base interactions energy: -469.122 where: short stacking energy: -212.353 Base-Backbone interact. energy: -0.832 local terms energy: -232.696029 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -429.052578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.052578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052578 (E_RNA) where: Base-Base interactions energy: -245.544 where: short stacking energy: -105.933 Base-Backbone interact. energy: -1.676 local terms energy: -181.832659 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -459.984855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984855 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.010 local terms energy: -185.219069 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -342.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.182268 (E_RNA) where: Base-Base interactions energy: -185.792 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.552 local terms energy: -155.838450 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -322.709549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.709549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.709549 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -91.076 Base-Backbone interact. energy: -0.943 local terms energy: -149.603023 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -878.973671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.973671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.973671 (E_RNA) where: Base-Base interactions energy: -612.226 where: short stacking energy: -269.722 Base-Backbone interact. energy: 5.682 local terms energy: -272.429546 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -79.306 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -850.923638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.923638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.923638 (E_RNA) where: Base-Base interactions energy: -586.262 where: short stacking energy: -250.519 Base-Backbone interact. energy: -0.675 local terms energy: -263.987315 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -830.975585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.975585 (E_RNA) where: Base-Base interactions energy: -565.255 where: short stacking energy: -249.246 Base-Backbone interact. energy: -2.018 local terms energy: -263.702770 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -74.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -768.425650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.425650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.425650 (E_RNA) where: Base-Base interactions energy: -516.082 where: short stacking energy: -217.957 Base-Backbone interact. energy: -1.072 local terms energy: -251.272221 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -70.240 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: 223 Temperature: 1.100000 Total energy: -720.389900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.389900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.389900 (E_RNA) where: Base-Base interactions energy: -485.392 where: short stacking energy: -212.965 Base-Backbone interact. energy: -1.665 local terms energy: -233.333229 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -64.070 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -698.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.502860 (E_RNA) where: Base-Base interactions energy: -478.657 where: short stacking energy: -211.861 Base-Backbone interact. energy: 1.284 local terms energy: -221.129943 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -56.881 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: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -411.666160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.666160 (E_RNA) where: Base-Base interactions energy: -233.015 where: short stacking energy: -124.166 Base-Backbone interact. energy: -1.227 local terms energy: -177.424447 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -460.503923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.503923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.503923 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.260 local terms energy: -179.171194 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -353.013391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.013391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.013391 (E_RNA) where: Base-Base interactions energy: -182.020 where: short stacking energy: -100.072 Base-Backbone interact. energy: -1.588 local terms energy: -169.405471 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -328.087195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.087195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.087195 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -87.500 Base-Backbone interact. energy: 1.463 local terms energy: -160.213081 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -874.312140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.312140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.312140 (E_RNA) where: Base-Base interactions energy: -608.249 where: short stacking energy: -259.284 Base-Backbone interact. energy: -1.675 local terms energy: -264.387768 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -854.262500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.262500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.262500 (E_RNA) where: Base-Base interactions energy: -586.551 where: short stacking energy: -250.370 Base-Backbone interact. energy: -2.123 local terms energy: -265.588052 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -839.122210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.122210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.122210 (E_RNA) where: Base-Base interactions energy: -583.201 where: short stacking energy: -248.965 Base-Backbone interact. energy: -2.357 local terms energy: -253.564950 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -780.492092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.492092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.492092 (E_RNA) where: Base-Base interactions energy: -524.666 where: short stacking energy: -222.520 Base-Backbone interact. energy: -1.018 local terms energy: -254.808083 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -68.639 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: 224 Temperature: 1.100000 Total energy: -720.636077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.636077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.636077 (E_RNA) where: Base-Base interactions energy: -487.652 where: short stacking energy: -237.172 Base-Backbone interact. energy: 0.715 local terms energy: -233.698959 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -663.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.230542 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.599 local terms energy: -221.155780 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -57.816 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -489.976641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.976641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976641 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -152.304 Base-Backbone interact. energy: -1.788 local terms energy: -191.191917 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -392.892320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.892320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892320 (E_RNA) where: Base-Base interactions energy: -208.799 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.758 local terms energy: -183.334976 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -360.433904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433904 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -116.796 Base-Backbone interact. energy: 0.497 local terms energy: -161.235663 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -16.230 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -316.402419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402419 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.170 local terms energy: -160.291353 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: 0.327 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -880.274740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.274740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.274740 (E_RNA) where: Base-Base interactions energy: -610.149 where: short stacking energy: -270.102 Base-Backbone interact. energy: -0.546 local terms energy: -269.578947 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -71.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -847.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.124116 (E_RNA) where: Base-Base interactions energy: -572.691 where: short stacking energy: -242.797 Base-Backbone interact. energy: -2.102 local terms energy: -272.331763 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -72.990 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -821.170816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.170816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.170816 (E_RNA) where: Base-Base interactions energy: -567.023 where: short stacking energy: -237.830 Base-Backbone interact. energy: -1.102 local terms energy: -253.045514 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -66.525 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -767.340436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.340436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.340436 (E_RNA) where: Base-Base interactions energy: -527.475 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.246 local terms energy: -239.619093 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -45.450 tors. eta vs tors. theta energy: -66.836 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -724.049505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.049505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.049505 (E_RNA) where: Base-Base interactions energy: -491.942 where: short stacking energy: -214.986 Base-Backbone interact. energy: -0.642 local terms energy: -231.465501 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -652.158537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.158537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.158537 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -190.587 Base-Backbone interact. energy: 2.716 local terms energy: -217.863758 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -488.519683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.519683 (E_RNA) where: Base-Base interactions energy: -306.729 where: short stacking energy: -146.395 Base-Backbone interact. energy: 0.409 local terms energy: -182.200609 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -419.610344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.610344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610344 (E_RNA) where: Base-Base interactions energy: -251.686 where: short stacking energy: -130.477 Base-Backbone interact. energy: 1.028 local terms energy: -168.952316 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -360.109518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.109518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.109518 (E_RNA) where: Base-Base interactions energy: -200.338 where: short stacking energy: -123.034 Base-Backbone interact. energy: 0.803 local terms energy: -160.574247 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -314.350972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.350972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350972 (E_RNA) where: Base-Base interactions energy: -172.440 where: short stacking energy: -97.600 Base-Backbone interact. energy: 0.579 local terms energy: -142.490523 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -869.817505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.817505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.817505 (E_RNA) where: Base-Base interactions energy: -592.202 where: short stacking energy: -275.565 Base-Backbone interact. energy: -1.343 local terms energy: -276.271935 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -852.518887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.518887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.518887 (E_RNA) where: Base-Base interactions energy: -584.180 where: short stacking energy: -251.530 Base-Backbone interact. energy: -2.199 local terms energy: -266.140051 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -74.882 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: 226 Temperature: 1.000000 Total energy: -840.320469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.320469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.320469 (E_RNA) where: Base-Base interactions energy: -570.017 where: short stacking energy: -237.225 Base-Backbone interact. energy: -3.618 local terms energy: -266.685681 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -70.459 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -771.199990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.199990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.199990 (E_RNA) where: Base-Base interactions energy: -535.157 where: short stacking energy: -214.510 Base-Backbone interact. energy: -0.401 local terms energy: -235.642507 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -718.566111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.566111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.566111 (E_RNA) where: Base-Base interactions energy: -475.971 where: short stacking energy: -225.209 Base-Backbone interact. energy: -1.818 local terms energy: -240.777263 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -621.828734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.828734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828734 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -179.356 Base-Backbone interact. energy: -1.570 local terms energy: -192.600386 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.061 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -462.273206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.273206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273206 (E_RNA) where: Base-Base interactions energy: -274.240 where: short stacking energy: -132.392 Base-Backbone interact. energy: -1.404 local terms energy: -186.629433 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -472.171495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.171495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.171495 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.368 local terms energy: -186.311221 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -318.218644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.218644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218644 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -106.379 Base-Backbone interact. energy: 2.228 local terms energy: -145.031848 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -307.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.537465 (E_RNA) where: Base-Base interactions energy: -169.564 where: short stacking energy: -88.855 Base-Backbone interact. energy: 0.242 local terms energy: -138.216015 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -865.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.852774 (E_RNA) where: Base-Base interactions energy: -597.587 where: short stacking energy: -262.107 Base-Backbone interact. energy: -2.026 local terms energy: -266.240044 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -834.680819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.680819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.680819 (E_RNA) where: Base-Base interactions energy: -557.873 where: short stacking energy: -225.741 Base-Backbone interact. energy: -2.555 local terms energy: -274.252513 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -793.254153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.254153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.254153 (E_RNA) where: Base-Base interactions energy: -554.592 where: short stacking energy: -231.713 Base-Backbone interact. energy: -1.043 local terms energy: -237.619684 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -779.435053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.435053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.435053 (E_RNA) where: Base-Base interactions energy: -541.829 where: short stacking energy: -201.585 Base-Backbone interact. energy: -0.735 local terms energy: -236.870764 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -57.214 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -733.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.344877 (E_RNA) where: Base-Base interactions energy: -496.259 where: short stacking energy: -228.399 Base-Backbone interact. energy: 0.820 local terms energy: -237.905964 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -67.970 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -646.551389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.551389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.551389 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -179.018 Base-Backbone interact. energy: -0.628 local terms energy: -211.805330 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -470.414228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.414228 (E_RNA) where: Base-Base interactions energy: -288.264 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.659 local terms energy: -181.492151 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -27.127 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: 227 Temperature: 1.250000 Total energy: -470.710896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.710896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.710896 (E_RNA) where: Base-Base interactions energy: -292.996 where: short stacking energy: -141.823 Base-Backbone interact. energy: -1.124 local terms energy: -176.590859 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -325.853042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.853042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.853042 (E_RNA) where: Base-Base interactions energy: -167.092 where: short stacking energy: -96.561 Base-Backbone interact. energy: -1.882 local terms energy: -156.879113 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -11.386 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -304.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037690 (E_RNA) where: Base-Base interactions energy: -168.220 where: short stacking energy: -94.082 Base-Backbone interact. energy: 1.735 local terms energy: -137.552837 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -869.994824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.994824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.994824 (E_RNA) where: Base-Base interactions energy: -596.622 where: short stacking energy: -261.132 Base-Backbone interact. energy: 1.764 local terms energy: -275.136675 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -841.754281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.754281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.754281 (E_RNA) where: Base-Base interactions energy: -578.824 where: short stacking energy: -256.064 Base-Backbone interact. energy: -3.507 local terms energy: -259.423380 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -805.614920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.614920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.614920 (E_RNA) where: Base-Base interactions energy: -558.648 where: short stacking energy: -219.466 Base-Backbone interact. energy: 1.416 local terms energy: -248.382759 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -743.917848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.917848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.917848 (E_RNA) where: Base-Base interactions energy: -504.688 where: short stacking energy: -202.745 Base-Backbone interact. energy: -1.605 local terms energy: -237.625469 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -56.400 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -693.804196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.804196 (E_RNA) where: Base-Base interactions energy: -459.319 where: short stacking energy: -218.232 Base-Backbone interact. energy: 0.791 local terms energy: -235.275999 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -65.440 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -621.008288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.008288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008288 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.527 local terms energy: -194.654021 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -524.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942501 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -155.720 Base-Backbone interact. energy: -1.898 local terms energy: -196.003449 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -37.540 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: 228 Temperature: 1.250000 Total energy: -412.313252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313252 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -121.417 Base-Backbone interact. energy: -1.033 local terms energy: -166.874335 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -334.408162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408162 (E_RNA) where: Base-Base interactions energy: -178.255 where: short stacking energy: -104.611 Base-Backbone interact. energy: 0.443 local terms energy: -156.595687 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -281.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.977741 (E_RNA) where: Base-Base interactions energy: -144.137 where: short stacking energy: -87.161 Base-Backbone interact. energy: 2.988 local terms energy: -140.828894 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -890.086852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.086852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.086852 (E_RNA) where: Base-Base interactions energy: -618.321 where: short stacking energy: -271.997 Base-Backbone interact. energy: -0.126 local terms energy: -271.640062 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -830.208434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.208434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.208434 (E_RNA) where: Base-Base interactions energy: -565.648 where: short stacking energy: -240.284 Base-Backbone interact. energy: -2.102 local terms energy: -262.458611 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -787.512932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.512932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.512932 (E_RNA) where: Base-Base interactions energy: -545.256 where: short stacking energy: -231.026 Base-Backbone interact. energy: 0.118 local terms energy: -242.374604 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -777.325454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.325454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.325454 (E_RNA) where: Base-Base interactions energy: -543.010 where: short stacking energy: -213.947 Base-Backbone interact. energy: -0.576 local terms energy: -233.739802 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -691.545930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.545930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.545930 (E_RNA) where: Base-Base interactions energy: -463.473 where: short stacking energy: -218.039 Base-Backbone interact. energy: -0.873 local terms energy: -227.199788 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -59.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -688.471964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.471964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.471964 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -182.990 Base-Backbone interact. energy: -1.806 local terms energy: -232.098639 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -55.722 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.886342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886342 (E_RNA) where: Base-Base interactions energy: -312.353 where: short stacking energy: -167.632 Base-Backbone interact. energy: -2.201 local terms energy: -201.332483 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -35.408 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -405.106769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.106769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.106769 (E_RNA) where: Base-Base interactions energy: -223.101 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.631 local terms energy: -181.374652 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -366.764337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.764337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764337 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.051 local terms energy: -170.577668 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -300.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.509713 (E_RNA) where: Base-Base interactions energy: -146.195 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.935 local terms energy: -153.380165 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -882.571352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.571352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.571352 (E_RNA) where: Base-Base interactions energy: -608.533 where: short stacking energy: -270.197 Base-Backbone interact. energy: -1.952 local terms energy: -272.086181 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -76.522 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: 230 Temperature: 0.950000 Total energy: -831.659709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.659709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.659709 (E_RNA) where: Base-Base interactions energy: -574.657 where: short stacking energy: -243.005 Base-Backbone interact. energy: -1.139 local terms energy: -255.864078 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -807.605887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.605887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.605887 (E_RNA) where: Base-Base interactions energy: -560.436 where: short stacking energy: -236.472 Base-Backbone interact. energy: -2.881 local terms energy: -244.288792 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -779.933216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.933216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.933216 (E_RNA) where: Base-Base interactions energy: -531.535 where: short stacking energy: -233.354 Base-Backbone interact. energy: -3.055 local terms energy: -245.343176 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -702.284092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.284092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.284092 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -206.923 Base-Backbone interact. energy: -1.431 local terms energy: -228.266925 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -25.489 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -655.094994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.094994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.094994 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -196.386 Base-Backbone interact. energy: -0.556 local terms energy: -238.912765 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -518.704898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.704898 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -153.814 Base-Backbone interact. energy: 0.656 local terms energy: -197.444208 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -415.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.472678 (E_RNA) where: Base-Base interactions energy: -240.111 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.438 local terms energy: -174.923515 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -20.854 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -332.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.775077 (E_RNA) where: Base-Base interactions energy: -168.423 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.805 local terms energy: -163.546908 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -325.968879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.968879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968879 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.360 local terms energy: -155.964284 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -888.076264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.076264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.076264 (E_RNA) where: Base-Base interactions energy: -625.959 where: short stacking energy: -269.265 Base-Backbone interact. energy: -1.117 local terms energy: -261.000024 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -73.984 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -863.038257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.038257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.038257 (E_RNA) where: Base-Base interactions energy: -586.523 where: short stacking energy: -245.718 Base-Backbone interact. energy: -1.779 local terms energy: -274.735843 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -801.445616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.445616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.445616 (E_RNA) where: Base-Base interactions energy: -541.859 where: short stacking energy: -230.873 Base-Backbone interact. energy: -1.162 local terms energy: -258.424447 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -68.487 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -778.153927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.153927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.153927 (E_RNA) where: Base-Base interactions energy: -544.120 where: short stacking energy: -218.708 Base-Backbone interact. energy: -3.098 local terms energy: -230.935176 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -64.053 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -711.023000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.023000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.023000 (E_RNA) where: Base-Base interactions energy: -483.978 where: short stacking energy: -204.763 Base-Backbone interact. energy: -1.971 local terms energy: -225.073761 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -662.060255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.060255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.060255 (E_RNA) where: Base-Base interactions energy: -467.781 where: short stacking energy: -197.288 Base-Backbone interact. energy: -1.388 local terms energy: -192.891939 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -503.402293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402293 (E_RNA) where: Base-Base interactions energy: -308.588 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.562 local terms energy: -194.252279 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -39.846 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: 231 Temperature: 1.250000 Total energy: -377.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.591917 (E_RNA) where: Base-Base interactions energy: -216.050 where: short stacking energy: -116.258 Base-Backbone interact. energy: -1.330 local terms energy: -160.211829 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -12.691 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -328.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794487 (E_RNA) where: Base-Base interactions energy: -183.860 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.730 local terms energy: -144.204220 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -3.982 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: 231 Temperature: 1.350000 Total energy: -317.817410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.817410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.817410 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -82.244 Base-Backbone interact. energy: 2.295 local terms energy: -154.123298 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -862.419555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.419555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.419555 (E_RNA) where: Base-Base interactions energy: -606.322 where: short stacking energy: -247.164 Base-Backbone interact. energy: -2.761 local terms energy: -253.336632 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -75.401 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: 232 Temperature: 0.950000 Total energy: -863.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.783504 (E_RNA) where: Base-Base interactions energy: -586.185 where: short stacking energy: -251.959 Base-Backbone interact. energy: -1.486 local terms energy: -276.112203 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -75.608 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -793.994667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.994667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.994667 (E_RNA) where: Base-Base interactions energy: -553.071 where: short stacking energy: -232.035 Base-Backbone interact. energy: -2.789 local terms energy: -238.133950 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -782.045645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.045645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.045645 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -223.327 Base-Backbone interact. energy: -1.515 local terms energy: -263.988716 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -77.404 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -722.285201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.285201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.285201 (E_RNA) where: Base-Base interactions energy: -480.903 where: short stacking energy: -186.164 Base-Backbone interact. energy: -1.070 local terms energy: -240.313051 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -657.554987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.554987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.554987 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -203.845 Base-Backbone interact. energy: 2.157 local terms energy: -219.348037 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -58.724 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -472.401287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401287 (E_RNA) where: Base-Base interactions energy: -289.520 where: short stacking energy: -142.987 Base-Backbone interact. energy: 1.031 local terms energy: -183.912142 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -27.446 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -399.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.288698 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.659 local terms energy: -158.867361 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -324.141716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.141716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.141716 (E_RNA) where: Base-Base interactions energy: -168.741 where: short stacking energy: -97.317 Base-Backbone interact. energy: -0.475 local terms energy: -154.926135 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -279.512663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512663 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -94.880 Base-Backbone interact. energy: -1.392 local terms energy: -139.541765 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -859.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.350301 (E_RNA) where: Base-Base interactions energy: -594.078 where: short stacking energy: -249.214 Base-Backbone interact. energy: 0.053 local terms energy: -265.325133 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -74.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -858.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.800977 (E_RNA) where: Base-Base interactions energy: -591.820 where: short stacking energy: -250.679 Base-Backbone interact. energy: -0.723 local terms energy: -266.257604 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -801.796846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.796846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.796846 (E_RNA) where: Base-Base interactions energy: -546.980 where: short stacking energy: -213.127 Base-Backbone interact. energy: -3.427 local terms energy: -251.389971 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -820.290941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.290941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.290941 (E_RNA) where: Base-Base interactions energy: -567.854 where: short stacking energy: -239.972 Base-Backbone interact. energy: -1.390 local terms energy: -251.046389 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -79.171 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -704.400957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.400957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.400957 (E_RNA) where: Base-Base interactions energy: -473.916 where: short stacking energy: -197.075 Base-Backbone interact. energy: -1.218 local terms energy: -229.267167 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -29.881 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -656.723097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.723097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.723097 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.449 local terms energy: -219.616830 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -54.906 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -498.688587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.688587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688587 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -130.653 Base-Backbone interact. energy: -2.500 local terms energy: -190.147016 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -352.030415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030415 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -96.290 Base-Backbone interact. energy: -1.095 local terms energy: -153.391582 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -355.783910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.783910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.783910 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -97.420 Base-Backbone interact. energy: 0.056 local terms energy: -161.916412 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -9.160 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -217.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252120 (E_RNA) where: Base-Base interactions energy: -75.618 where: short stacking energy: -72.423 Base-Backbone interact. energy: 0.010 local terms energy: -141.644067 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -872.035615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.035615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.035615 (E_RNA) where: Base-Base interactions energy: -599.339 where: short stacking energy: -243.625 Base-Backbone interact. energy: -2.903 local terms energy: -269.793753 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -862.259591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.259591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.259591 (E_RNA) where: Base-Base interactions energy: -592.292 where: short stacking energy: -254.845 Base-Backbone interact. energy: -2.182 local terms energy: -267.785658 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -74.722 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: 234 Temperature: 1.000000 Total energy: -805.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.600131 (E_RNA) where: Base-Base interactions energy: -542.196 where: short stacking energy: -229.842 Base-Backbone interact. energy: -0.041 local terms energy: -263.363648 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -777.290899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.290899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.290899 (E_RNA) where: Base-Base interactions energy: -541.218 where: short stacking energy: -216.892 Base-Backbone interact. energy: -2.224 local terms energy: -233.848664 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -691.827240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.827240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.827240 (E_RNA) where: Base-Base interactions energy: -463.509 where: short stacking energy: -194.229 Base-Backbone interact. energy: 0.118 local terms energy: -228.436222 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -690.664667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.664667 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -196.202 Base-Backbone interact. energy: -1.440 local terms energy: -240.551205 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -489.899732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.899732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.899732 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -157.322 Base-Backbone interact. energy: -1.785 local terms energy: -196.102217 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -369.958064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.958064 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -112.298 Base-Backbone interact. energy: 2.114 local terms energy: -131.377348 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -350.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.721945 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.978 local terms energy: -164.592231 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -13.307 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -225.496845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.496845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.496845 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.818 local terms energy: -150.415444 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -841.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.977308 (E_RNA) where: Base-Base interactions energy: -586.247 where: short stacking energy: -235.965 Base-Backbone interact. energy: -2.517 local terms energy: -253.213756 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -867.337477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.337477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.337477 (E_RNA) where: Base-Base interactions energy: -618.601 where: short stacking energy: -261.510 Base-Backbone interact. energy: 0.123 local terms energy: -248.859586 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -822.761502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.761502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.761502 (E_RNA) where: Base-Base interactions energy: -557.793 where: short stacking energy: -249.845 Base-Backbone interact. energy: -1.270 local terms energy: -263.699172 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -765.318600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.318600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.318600 (E_RNA) where: Base-Base interactions energy: -521.123 where: short stacking energy: -207.691 Base-Backbone interact. energy: -5.697 local terms energy: -238.498476 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -707.726548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.726548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.726548 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -198.775 Base-Backbone interact. energy: 2.043 local terms energy: -240.917024 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -53.302 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -688.311377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.311377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311377 (E_RNA) where: Base-Base interactions energy: -460.113 where: short stacking energy: -212.367 Base-Backbone interact. energy: -0.463 local terms energy: -227.735891 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -512.399635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.399635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399635 (E_RNA) where: Base-Base interactions energy: -331.483 where: short stacking energy: -149.425 Base-Backbone interact. energy: -1.327 local terms energy: -179.589008 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -395.091925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091925 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.794 local terms energy: -169.024424 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -15.801 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -322.742665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742665 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -87.987 Base-Backbone interact. energy: -1.236 local terms energy: -161.650980 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -10.075 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -227.489591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.489591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.489591 (E_RNA) where: Base-Base interactions energy: -85.555 where: short stacking energy: -57.853 Base-Backbone interact. energy: 1.057 local terms energy: -142.991040 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: 5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -863.271297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.271297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.271297 (E_RNA) where: Base-Base interactions energy: -595.538 where: short stacking energy: -241.283 Base-Backbone interact. energy: -1.094 local terms energy: -266.640209 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -70.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -850.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.982815 (E_RNA) where: Base-Base interactions energy: -570.591 where: short stacking energy: -268.445 Base-Backbone interact. energy: -1.930 local terms energy: -278.461722 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -805.836563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.836563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.836563 (E_RNA) where: Base-Base interactions energy: -549.565 where: short stacking energy: -232.988 Base-Backbone interact. energy: -3.306 local terms energy: -252.966122 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -67.584 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -793.185981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.185981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.185981 (E_RNA) where: Base-Base interactions energy: -532.649 where: short stacking energy: -216.375 Base-Backbone interact. energy: -1.860 local terms energy: -258.676847 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -73.524 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -703.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.707357 (E_RNA) where: Base-Base interactions energy: -477.993 where: short stacking energy: -205.297 Base-Backbone interact. energy: -0.872 local terms energy: -224.842681 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -22.461 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -692.583720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.583720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.583720 (E_RNA) where: Base-Base interactions energy: -475.778 where: short stacking energy: -222.634 Base-Backbone interact. energy: -1.261 local terms energy: -215.544649 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -60.639 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: 236 Temperature: 1.200000 Total energy: -502.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.330176 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.357 local terms energy: -195.387291 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -31.913 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -427.574055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.574055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.574055 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.291 local terms energy: -173.385263 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -329.011888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.011888 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -94.687 Base-Backbone interact. energy: 1.243 local terms energy: -158.292512 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -9.415 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -219.706265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.706265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.706265 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.084 local terms energy: -153.543068 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -859.952683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.952683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.952683 (E_RNA) where: Base-Base interactions energy: -606.831 where: short stacking energy: -245.367 Base-Backbone interact. energy: -1.898 local terms energy: -251.223510 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -849.753136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.753136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.753136 (E_RNA) where: Base-Base interactions energy: -587.388 where: short stacking energy: -251.202 Base-Backbone interact. energy: -1.423 local terms energy: -260.941476 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -835.040832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.040832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.040832 (E_RNA) where: Base-Base interactions energy: -570.256 where: short stacking energy: -254.047 Base-Backbone interact. energy: 0.216 local terms energy: -265.001418 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -768.820432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.820432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.820432 (E_RNA) where: Base-Base interactions energy: -533.307 where: short stacking energy: -213.806 Base-Backbone interact. energy: -0.253 local terms energy: -235.260366 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -61.366 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -720.003312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.003312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.003312 (E_RNA) where: Base-Base interactions energy: -485.851 where: short stacking energy: -206.450 Base-Backbone interact. energy: -0.637 local terms energy: -233.515587 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -61.653 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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -692.336516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.336516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.336516 (E_RNA) where: Base-Base interactions energy: -466.037 where: short stacking energy: -214.699 Base-Backbone interact. energy: -2.249 local terms energy: -224.050564 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -56.409 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -477.291334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.291334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.291334 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.921 local terms energy: -179.220109 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -24.067 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -422.365853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.365853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.365853 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.822 local terms energy: -173.412389 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -27.325 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -339.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.660038 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -89.783 Base-Backbone interact. energy: 0.009 local terms energy: -175.947327 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -11.067 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: 237 Temperature: 1.350000 Total energy: -210.900726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900726 (E_RNA) where: Base-Base interactions energy: -79.116 where: short stacking energy: -72.291 Base-Backbone interact. energy: 4.542 local terms energy: -136.326392 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: 5.880 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -859.114522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.114522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.114522 (E_RNA) where: Base-Base interactions energy: -586.990 where: short stacking energy: -246.227 Base-Backbone interact. energy: -3.814 local terms energy: -268.310184 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -73.994 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -840.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.321262 (E_RNA) where: Base-Base interactions energy: -567.886 where: short stacking energy: -245.590 Base-Backbone interact. energy: 1.459 local terms energy: -273.894607 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -76.151 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: 238 Temperature: 1.000000 Total energy: -828.787383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.787383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.787383 (E_RNA) where: Base-Base interactions energy: -559.944 where: short stacking energy: -240.068 Base-Backbone interact. energy: -0.218 local terms energy: -268.625605 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -793.724815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.724815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.724815 (E_RNA) where: Base-Base interactions energy: -549.510 where: short stacking energy: -232.198 Base-Backbone interact. energy: -1.023 local terms energy: -243.191765 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -702.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.024006 (E_RNA) where: Base-Base interactions energy: -465.546 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.884 local terms energy: -235.593969 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -668.290079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.290079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.290079 (E_RNA) where: Base-Base interactions energy: -449.452 where: short stacking energy: -199.679 Base-Backbone interact. energy: -2.483 local terms energy: -216.355708 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -473.521933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.521933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.521933 (E_RNA) where: Base-Base interactions energy: -285.717 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.740 local terms energy: -187.065111 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -416.585177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.585177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.585177 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.214 local terms energy: -169.253588 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -23.288 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -331.162966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.162966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.162966 (E_RNA) where: Base-Base interactions energy: -181.883 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.625 local terms energy: -148.654959 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -3.951 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -223.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.789857 (E_RNA) where: Base-Base interactions energy: -91.750 where: short stacking energy: -62.016 Base-Backbone interact. energy: -1.293 local terms energy: -130.746994 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: 10.055 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -870.662905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.662905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.662905 (E_RNA) where: Base-Base interactions energy: -612.566 where: short stacking energy: -251.937 Base-Backbone interact. energy: -0.687 local terms energy: -257.409525 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -845.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.959237 (E_RNA) where: Base-Base interactions energy: -575.740 where: short stacking energy: -245.135 Base-Backbone interact. energy: -2.181 local terms energy: -268.038583 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -804.840291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.840291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.840291 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -229.742 Base-Backbone interact. energy: -1.400 local terms energy: -255.381172 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -62.159 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -800.813263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.813263 (E_RNA) where: Base-Base interactions energy: -545.078 where: short stacking energy: -220.342 Base-Backbone interact. energy: -1.216 local terms energy: -254.520016 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -695.936165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.936165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.936165 (E_RNA) where: Base-Base interactions energy: -460.971 where: short stacking energy: -200.573 Base-Backbone interact. energy: -1.142 local terms energy: -233.823360 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -57.307 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -665.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011029 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -197.744 Base-Backbone interact. energy: -1.032 local terms energy: -232.291533 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -480.855916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855916 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.509 local terms energy: -184.137761 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -403.189124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.189124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.189124 (E_RNA) where: Base-Base interactions energy: -229.537 where: short stacking energy: -103.362 Base-Backbone interact. energy: -1.343 local terms energy: -172.310013 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -23.470 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -332.678299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.678299 (E_RNA) where: Base-Base interactions energy: -183.746 where: short stacking energy: -105.723 Base-Backbone interact. energy: -1.259 local terms energy: -147.673075 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -5.078 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -222.139390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.139390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.139390 (E_RNA) where: Base-Base interactions energy: -88.774 where: short stacking energy: -61.518 Base-Backbone interact. energy: 1.893 local terms energy: -135.258602 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: 7.026 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -882.577799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.577799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.577799 (E_RNA) where: Base-Base interactions energy: -626.460 where: short stacking energy: -264.706 Base-Backbone interact. energy: -2.301 local terms energy: -253.816861 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -845.911073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.911073 (E_RNA) where: Base-Base interactions energy: -567.299 where: short stacking energy: -252.635 Base-Backbone interact. energy: -1.342 local terms energy: -277.269517 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -804.534551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.534551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.534551 (E_RNA) where: Base-Base interactions energy: -567.384 where: short stacking energy: -235.561 Base-Backbone interact. energy: -0.214 local terms energy: -236.937012 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -787.242467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.242467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.242467 (E_RNA) where: Base-Base interactions energy: -549.290 where: short stacking energy: -233.699 Base-Backbone interact. energy: -2.169 local terms energy: -235.783888 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -67.406 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -695.344332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.344332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.344332 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -203.189 Base-Backbone interact. energy: -2.844 local terms energy: -229.762934 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -644.627693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.627693 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -195.965 Base-Backbone interact. energy: -1.091 local terms energy: -219.313730 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -32.353 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -492.627427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.627427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.627427 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.433 local terms energy: -190.402588 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -388.770457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.770457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.770457 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -105.617 Base-Backbone interact. energy: 1.908 local terms energy: -192.403667 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -329.727777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.727777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.727777 (E_RNA) where: Base-Base interactions energy: -183.577 where: short stacking energy: -100.465 Base-Backbone interact. energy: 0.339 local terms energy: -146.490012 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -6.757 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -229.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.545307 (E_RNA) where: Base-Base interactions energy: -73.005 where: short stacking energy: -59.654 Base-Backbone interact. energy: -2.295 local terms energy: -154.245180 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -869.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.733243 (E_RNA) where: Base-Base interactions energy: -594.400 where: short stacking energy: -256.367 Base-Backbone interact. energy: -3.384 local terms energy: -271.949867 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -848.232715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.232715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.232715 (E_RNA) where: Base-Base interactions energy: -581.847 where: short stacking energy: -247.921 Base-Backbone interact. energy: -0.247 local terms energy: -266.138009 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -813.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.419845 (E_RNA) where: Base-Base interactions energy: -560.470 where: short stacking energy: -229.976 Base-Backbone interact. energy: -0.602 local terms energy: -252.348530 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -69.977 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -813.835463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.835463 (E_RNA) where: Base-Base interactions energy: -571.703 where: short stacking energy: -237.190 Base-Backbone interact. energy: 1.349 local terms energy: -243.481516 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -713.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.340822 (E_RNA) where: Base-Base interactions energy: -492.737 where: short stacking energy: -194.618 Base-Backbone interact. energy: -2.435 local terms energy: -218.168711 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -54.702 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -622.245111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.245111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.245111 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.503 local terms energy: -215.684281 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -495.466595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466595 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.361 local terms energy: -192.175316 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -35.751 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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -329.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.644242 (E_RNA) where: Base-Base interactions energy: -198.428 where: short stacking energy: -106.029 Base-Backbone interact. energy: -0.902 local terms energy: -130.314333 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -396.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.414913 (E_RNA) where: Base-Base interactions energy: -218.907 where: short stacking energy: -130.964 Base-Backbone interact. energy: -1.074 local terms energy: -176.434031 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -199.240535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.240535 (E_RNA) where: Base-Base interactions energy: -57.679 where: short stacking energy: -54.251 Base-Backbone interact. energy: 2.484 local terms energy: -144.045670 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: 10.903 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -869.907105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.907105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.907105 (E_RNA) where: Base-Base interactions energy: -599.931 where: short stacking energy: -245.517 Base-Backbone interact. energy: -1.175 local terms energy: -268.801247 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -857.521399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.521399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.521399 (E_RNA) where: Base-Base interactions energy: -578.901 where: short stacking energy: -250.150 Base-Backbone interact. energy: -2.196 local terms energy: -276.425126 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -82.232 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: 242 Temperature: 1.000000 Total energy: -818.440626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.440626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.440626 (E_RNA) where: Base-Base interactions energy: -568.272 where: short stacking energy: -239.537 Base-Backbone interact. energy: -1.687 local terms energy: -248.481200 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -70.443 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -754.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.406565 (E_RNA) where: Base-Base interactions energy: -505.670 where: short stacking energy: -215.411 Base-Backbone interact. energy: -1.947 local terms energy: -246.789308 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -717.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.403290 (E_RNA) where: Base-Base interactions energy: -503.566 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.332 local terms energy: -213.505548 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -60.970 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -665.796427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.796427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.796427 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.859 local terms energy: -235.841041 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -57.815 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -484.817436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817436 (E_RNA) where: Base-Base interactions energy: -305.045 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.614 local terms energy: -179.158421 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -323.760102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760102 (E_RNA) where: Base-Base interactions energy: -177.778 where: short stacking energy: -85.249 Base-Backbone interact. energy: 1.861 local terms energy: -147.843431 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -0.624 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -384.799124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799124 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.543 local terms energy: -166.776668 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -17.963 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -264.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.916945 (E_RNA) where: Base-Base interactions energy: -138.182 where: short stacking energy: -72.657 Base-Backbone interact. energy: 0.648 local terms energy: -127.383170 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: 8.468 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -862.357375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.357375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.357375 (E_RNA) where: Base-Base interactions energy: -601.011 where: short stacking energy: -256.232 Base-Backbone interact. energy: -0.590 local terms energy: -260.756153 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -74.195 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: 243 Temperature: 0.950000 Total energy: -849.736542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.736542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.736542 (E_RNA) where: Base-Base interactions energy: -581.052 where: short stacking energy: -250.290 Base-Backbone interact. energy: 0.150 local terms energy: -268.833763 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -79.426 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -812.772840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.772840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.772840 (E_RNA) where: Base-Base interactions energy: -553.299 where: short stacking energy: -237.684 Base-Backbone interact. energy: -2.213 local terms energy: -257.261595 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -793.805399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.805399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.805399 (E_RNA) where: Base-Base interactions energy: -536.679 where: short stacking energy: -234.762 Base-Backbone interact. energy: -3.366 local terms energy: -253.759775 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -705.346946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.346946 (E_RNA) where: Base-Base interactions energy: -471.333 where: short stacking energy: -200.740 Base-Backbone interact. energy: -0.721 local terms energy: -233.292638 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -604.920347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920347 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -169.393 Base-Backbone interact. energy: 0.246 local terms energy: -203.420152 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -517.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007585 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -156.928 Base-Backbone interact. energy: -2.120 local terms energy: -184.531240 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -391.352904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.352904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.352904 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -122.284 Base-Backbone interact. energy: 2.608 local terms energy: -174.344177 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -326.691342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.691342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691342 (E_RNA) where: Base-Base interactions energy: -183.226 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.750 local terms energy: -142.715916 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -281.716645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.716645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716645 (E_RNA) where: Base-Base interactions energy: -146.143 where: short stacking energy: -94.119 Base-Backbone interact. energy: -1.900 local terms energy: -133.673643 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -864.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.430819 (E_RNA) where: Base-Base interactions energy: -607.907 where: short stacking energy: -247.718 Base-Backbone interact. energy: -0.614 local terms energy: -255.910520 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -64.198 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -830.721060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.721060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.721060 (E_RNA) where: Base-Base interactions energy: -583.308 where: short stacking energy: -239.926 Base-Backbone interact. energy: -1.456 local terms energy: -245.957042 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -795.997173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.997173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.997173 (E_RNA) where: Base-Base interactions energy: -541.627 where: short stacking energy: -241.020 Base-Backbone interact. energy: -0.138 local terms energy: -254.232197 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -73.954 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -783.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.484864 (E_RNA) where: Base-Base interactions energy: -525.789 where: short stacking energy: -220.082 Base-Backbone interact. energy: -1.326 local terms energy: -256.370556 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -704.714168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.714168 (E_RNA) where: Base-Base interactions energy: -472.742 where: short stacking energy: -210.781 Base-Backbone interact. energy: 1.082 local terms energy: -233.054191 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -637.224163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.224163 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -180.822 Base-Backbone interact. energy: -2.278 local terms energy: -234.208062 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -55.912 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -493.103042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.103042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.103042 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -142.349 Base-Backbone interact. energy: 0.261 local terms energy: -186.542575 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -15.892 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -387.581420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.581420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.581420 (E_RNA) where: Base-Base interactions energy: -217.756 where: short stacking energy: -107.707 Base-Backbone interact. energy: 0.620 local terms energy: -170.445136 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -335.337510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.337510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.337510 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.178 local terms energy: -137.411042 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -10.663 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -306.348167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.348167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348167 (E_RNA) where: Base-Base interactions energy: -159.582 where: short stacking energy: -75.717 Base-Backbone interact. energy: 0.826 local terms energy: -147.591649 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -1.235 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -870.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.096018 (E_RNA) where: Base-Base interactions energy: -608.774 where: short stacking energy: -262.185 Base-Backbone interact. energy: -1.052 local terms energy: -260.269648 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -73.344 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -819.691498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.691498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.691498 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -236.724 Base-Backbone interact. energy: -2.456 local terms energy: -263.875267 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -73.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -802.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.194985 (E_RNA) where: Base-Base interactions energy: -549.612 where: short stacking energy: -239.635 Base-Backbone interact. energy: -0.661 local terms energy: -251.921415 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -795.400888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.400888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.400888 (E_RNA) where: Base-Base interactions energy: -554.653 where: short stacking energy: -242.771 Base-Backbone interact. energy: -0.036 local terms energy: -240.712681 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -697.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.999095 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -204.566 Base-Backbone interact. energy: -1.577 local terms energy: -219.164674 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -60.598 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -640.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.122041 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -189.854 Base-Backbone interact. energy: -0.737 local terms energy: -209.521733 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -481.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327642 (E_RNA) where: Base-Base interactions energy: -293.982 where: short stacking energy: -142.855 Base-Backbone interact. energy: -1.531 local terms energy: -185.814636 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -397.744319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.744319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.744319 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -128.749 Base-Backbone interact. energy: 1.333 local terms energy: -168.934902 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -326.680826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.680826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.680826 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.336 local terms energy: -158.554941 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -239.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.086346 (E_RNA) where: Base-Base interactions energy: -89.448 where: short stacking energy: -82.393 Base-Backbone interact. energy: 0.137 local terms energy: -149.775617 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -856.892606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.892606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.892606 (E_RNA) where: Base-Base interactions energy: -589.906 where: short stacking energy: -250.687 Base-Backbone interact. energy: -0.524 local terms energy: -266.463523 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -825.971460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.971460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.971460 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -242.530 Base-Backbone interact. energy: -0.196 local terms energy: -276.560219 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -806.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.720128 (E_RNA) where: Base-Base interactions energy: -547.910 where: short stacking energy: -224.188 Base-Backbone interact. energy: 0.871 local terms energy: -259.681207 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -793.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.422031 (E_RNA) where: Base-Base interactions energy: -546.113 where: short stacking energy: -215.342 Base-Backbone interact. energy: -1.655 local terms energy: -245.654307 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -700.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.228462 (E_RNA) where: Base-Base interactions energy: -476.431 where: short stacking energy: -194.622 Base-Backbone interact. energy: -0.423 local terms energy: -223.373762 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -52.094 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -613.351733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.351733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.351733 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -178.871 Base-Backbone interact. energy: -0.463 local terms energy: -221.747350 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -43.717 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -479.702231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.702231 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.439 local terms energy: -183.499331 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -396.128395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.128395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128395 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -129.594 Base-Backbone interact. energy: 1.132 local terms energy: -169.042712 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -323.840428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.840428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840428 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.214 local terms energy: -154.221053 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -217.451166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.451166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.451166 (E_RNA) where: Base-Base interactions energy: -79.285 where: short stacking energy: -62.382 Base-Backbone interact. energy: 1.872 local terms energy: -140.038068 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: 9.094 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -872.648707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.648707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.648707 (E_RNA) where: Base-Base interactions energy: -608.216 where: short stacking energy: -258.115 Base-Backbone interact. energy: 2.252 local terms energy: -266.684541 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -837.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.961238 (E_RNA) where: Base-Base interactions energy: -583.640 where: short stacking energy: -255.424 Base-Backbone interact. energy: -0.778 local terms energy: -253.542843 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -76.034 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -816.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.097058 (E_RNA) where: Base-Base interactions energy: -573.663 where: short stacking energy: -239.517 Base-Backbone interact. energy: -0.477 local terms energy: -241.957444 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -72.548 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -793.482035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.482035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.482035 (E_RNA) where: Base-Base interactions energy: -565.402 where: short stacking energy: -230.669 Base-Backbone interact. energy: -3.047 local terms energy: -225.033097 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -678.228644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.228644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.228644 (E_RNA) where: Base-Base interactions energy: -470.432 where: short stacking energy: -198.210 Base-Backbone interact. energy: 0.875 local terms energy: -208.670833 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -597.592034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592034 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -180.199 Base-Backbone interact. energy: 4.164 local terms energy: -201.322329 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -469.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420671 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.768 local terms energy: -169.998359 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -363.707244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.707244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.707244 (E_RNA) where: Base-Base interactions energy: -193.332 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.066 local terms energy: -170.308833 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -15.692 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -331.085647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.085647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.085647 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -81.257 Base-Backbone interact. energy: 0.140 local terms energy: -167.895863 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -228.740016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.740016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.740016 (E_RNA) where: Base-Base interactions energy: -93.974 where: short stacking energy: -53.392 Base-Backbone interact. energy: -0.120 local terms energy: -134.646341 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: 0.968 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -838.125309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.125309 (E_RNA) where: Base-Base interactions energy: -571.776 where: short stacking energy: -244.126 Base-Backbone interact. energy: -1.240 local terms energy: -265.109372 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -850.244803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.244803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.244803 (E_RNA) where: Base-Base interactions energy: -589.530 where: short stacking energy: -257.770 Base-Backbone interact. energy: -0.220 local terms energy: -260.495061 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -74.851 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -807.937282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.937282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.937282 (E_RNA) where: Base-Base interactions energy: -559.691 where: short stacking energy: -238.248 Base-Backbone interact. energy: -1.487 local terms energy: -246.759678 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -72.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -789.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.391301 (E_RNA) where: Base-Base interactions energy: -531.685 where: short stacking energy: -205.943 Base-Backbone interact. energy: -4.239 local terms energy: -253.467668 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -726.319792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.319792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.319792 (E_RNA) where: Base-Base interactions energy: -493.941 where: short stacking energy: -205.555 Base-Backbone interact. energy: -1.853 local terms energy: -230.525997 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -53.187 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -632.985175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.985175 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.575 local terms energy: -220.182762 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -466.527075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.527075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.527075 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.305 local terms energy: -183.304720 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -396.029639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.029639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.029639 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -129.996 Base-Backbone interact. energy: -1.989 local terms energy: -176.133865 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -357.942657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.942657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.942657 (E_RNA) where: Base-Base interactions energy: -202.013 where: short stacking energy: -101.792 Base-Backbone interact. energy: -1.089 local terms energy: -154.840663 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -12.520 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -228.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.288859 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -78.207 Base-Backbone interact. energy: 0.307 local terms energy: -141.238283 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -856.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.094789 (E_RNA) where: Base-Base interactions energy: -573.763 where: short stacking energy: -245.915 Base-Backbone interact. energy: -0.953 local terms energy: -281.378485 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -823.359457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.359457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.359457 (E_RNA) where: Base-Base interactions energy: -571.562 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.863 local terms energy: -250.934550 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -70.525 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -808.351752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.351752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.351752 (E_RNA) where: Base-Base interactions energy: -558.993 where: short stacking energy: -236.097 Base-Backbone interact. energy: -1.836 local terms energy: -247.522634 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -73.999 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -784.166238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.166238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.166238 (E_RNA) where: Base-Base interactions energy: -536.345 where: short stacking energy: -228.510 Base-Backbone interact. energy: -1.383 local terms energy: -246.438248 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -61.281 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -704.777312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.777312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.777312 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -199.154 Base-Backbone interact. energy: -1.148 local terms energy: -231.501004 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -33.150 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -633.837019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.837019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837019 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -192.488 Base-Backbone interact. energy: -0.857 local terms energy: -214.828683 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -477.147242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147242 (E_RNA) where: Base-Base interactions energy: -291.636 where: short stacking energy: -135.991 Base-Backbone interact. energy: -1.168 local terms energy: -184.343085 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -407.844462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.844462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.844462 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -119.510 Base-Backbone interact. energy: -0.347 local terms energy: -185.922787 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -355.572044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.572044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.572044 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -104.078 Base-Backbone interact. energy: -1.655 local terms energy: -160.248189 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -221.195053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195053 (E_RNA) where: Base-Base interactions energy: -86.938 where: short stacking energy: -69.776 Base-Backbone interact. energy: 2.401 local terms energy: -136.657967 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -831.529103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.529103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.529103 (E_RNA) where: Base-Base interactions energy: -575.589 where: short stacking energy: -234.077 Base-Backbone interact. energy: -2.458 local terms energy: -253.482329 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -62.995 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -847.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.319659 (E_RNA) where: Base-Base interactions energy: -573.019 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.661 local terms energy: -273.639738 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -845.033782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.033782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.033782 (E_RNA) where: Base-Base interactions energy: -590.138 where: short stacking energy: -252.879 Base-Backbone interact. energy: -0.668 local terms energy: -254.227780 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -777.112474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.112474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.112474 (E_RNA) where: Base-Base interactions energy: -543.405 where: short stacking energy: -217.258 Base-Backbone interact. energy: -1.719 local terms energy: -231.987685 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -724.650032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.650032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.650032 (E_RNA) where: Base-Base interactions energy: -504.628 where: short stacking energy: -220.664 Base-Backbone interact. energy: 2.395 local terms energy: -222.417307 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -636.794368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.794368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.794368 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -209.312 Base-Backbone interact. energy: -1.968 local terms energy: -206.096073 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -499.296081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.296081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.296081 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.656 local terms energy: -184.861150 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -21.027 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -428.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.790547 (E_RNA) where: Base-Base interactions energy: -248.080 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.931 local terms energy: -179.779597 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -21.636 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -340.902790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.902790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.902790 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.756 local terms energy: -153.202362 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -226.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.160250 (E_RNA) where: Base-Base interactions energy: -82.041 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.535 local terms energy: -143.583787 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -8.574 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -825.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.453742 (E_RNA) where: Base-Base interactions energy: -573.110 where: short stacking energy: -246.887 Base-Backbone interact. energy: -3.180 local terms energy: -249.163399 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -68.377 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -826.016046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.016046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.016046 (E_RNA) where: Base-Base interactions energy: -566.244 where: short stacking energy: -247.516 Base-Backbone interact. energy: -1.042 local terms energy: -258.730468 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -833.223775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.223775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.223775 (E_RNA) where: Base-Base interactions energy: -571.091 where: short stacking energy: -249.223 Base-Backbone interact. energy: -1.284 local terms energy: -260.848236 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -76.155 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -803.512244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.512244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.512244 (E_RNA) where: Base-Base interactions energy: -554.123 where: short stacking energy: -220.356 Base-Backbone interact. energy: -2.739 local terms energy: -246.649808 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -709.124597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.124597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.124597 (E_RNA) where: Base-Base interactions energy: -474.730 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.779 local terms energy: -233.615219 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -60.767 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -629.740503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.740503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.740503 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -197.572 Base-Backbone interact. energy: -0.777 local terms energy: -229.178006 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -60.024 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -481.693004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693004 (E_RNA) where: Base-Base interactions energy: -299.943 where: short stacking energy: -150.924 Base-Backbone interact. energy: -1.107 local terms energy: -180.642623 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -29.988 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -368.661738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.661738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.661738 (E_RNA) where: Base-Base interactions energy: -216.765 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.606 local terms energy: -151.290539 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -8.833 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: 251 Temperature: 1.300000 Total energy: -373.584374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.584374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584374 (E_RNA) where: Base-Base interactions energy: -217.162 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.510 local terms energy: -155.912843 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -237.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.112736 (E_RNA) where: Base-Base interactions energy: -100.996 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.684 local terms energy: -135.432439 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -836.388807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.388807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.388807 (E_RNA) where: Base-Base interactions energy: -569.928 where: short stacking energy: -239.928 Base-Backbone interact. energy: -1.711 local terms energy: -264.749730 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -74.580 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: 252 Temperature: 0.950000 Total energy: -834.132197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.132197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.132197 (E_RNA) where: Base-Base interactions energy: -580.370 where: short stacking energy: -259.950 Base-Backbone interact. energy: -0.990 local terms energy: -252.772054 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -75.497 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -813.309499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.309499 (E_RNA) where: Base-Base interactions energy: -578.882 where: short stacking energy: -247.518 Base-Backbone interact. energy: -1.165 local terms energy: -233.262910 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -814.978071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.978071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.978071 (E_RNA) where: Base-Base interactions energy: -554.847 where: short stacking energy: -239.245 Base-Backbone interact. energy: -2.368 local terms energy: -257.762459 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -74.951 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -704.231853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.231853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.231853 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -203.362 Base-Backbone interact. energy: 0.963 local terms energy: -209.369369 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -603.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903554 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.526 local terms energy: -209.798449 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -493.828889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.828889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.828889 (E_RNA) where: Base-Base interactions energy: -279.092 where: short stacking energy: -150.975 Base-Backbone interact. energy: 3.087 local terms energy: -217.823991 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -384.022702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022702 (E_RNA) where: Base-Base interactions energy: -200.313 where: short stacking energy: -127.146 Base-Backbone interact. energy: -1.133 local terms energy: -182.577176 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -367.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299937 (E_RNA) where: Base-Base interactions energy: -210.172 where: short stacking energy: -113.285 Base-Backbone interact. energy: 2.458 local terms energy: -159.585895 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -20.228 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -220.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736524 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.473 local terms energy: -108.464405 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 13.400 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: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -836.536151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.536151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.536151 (E_RNA) where: Base-Base interactions energy: -577.337 where: short stacking energy: -243.362 Base-Backbone interact. energy: -1.774 local terms energy: -257.424742 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -80.825 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -827.951144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.951144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.951144 (E_RNA) where: Base-Base interactions energy: -556.908 where: short stacking energy: -246.319 Base-Backbone interact. energy: -0.150 local terms energy: -270.893016 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -820.132090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.132090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.132090 (E_RNA) where: Base-Base interactions energy: -566.617 where: short stacking energy: -232.399 Base-Backbone interact. energy: -0.452 local terms energy: -253.062822 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -786.506769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.506769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.506769 (E_RNA) where: Base-Base interactions energy: -538.273 where: short stacking energy: -232.767 Base-Backbone interact. energy: -1.035 local terms energy: -247.198304 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -732.943918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.943918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.943918 (E_RNA) where: Base-Base interactions energy: -504.341 where: short stacking energy: -224.015 Base-Backbone interact. energy: -0.204 local terms energy: -228.399758 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -625.579952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.579952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.579952 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -178.276 Base-Backbone interact. energy: -1.944 local terms energy: -214.951429 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -31.819 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -484.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.934001 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.221 local terms energy: -166.993252 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -369.794245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794245 (E_RNA) where: Base-Base interactions energy: -204.260 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.159 local terms energy: -165.375192 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -364.376701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.376701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.376701 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.591 local terms energy: -137.055952 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -11.958 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -225.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.041142 (E_RNA) where: Base-Base interactions energy: -97.768 where: short stacking energy: -92.384 Base-Backbone interact. energy: 0.052 local terms energy: -127.325712 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -855.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.948231 (E_RNA) where: Base-Base interactions energy: -571.465 where: short stacking energy: -245.771 Base-Backbone interact. energy: -1.362 local terms energy: -283.121044 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -81.343 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -817.307749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.307749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.307749 (E_RNA) where: Base-Base interactions energy: -570.462 where: short stacking energy: -252.293 Base-Backbone interact. energy: -2.619 local terms energy: -244.226153 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -71.259 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -825.120357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.120357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.120357 (E_RNA) where: Base-Base interactions energy: -579.342 where: short stacking energy: -251.069 Base-Backbone interact. energy: -1.287 local terms energy: -244.491336 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -781.618813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.618813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.618813 (E_RNA) where: Base-Base interactions energy: -530.728 where: short stacking energy: -236.748 Base-Backbone interact. energy: -0.883 local terms energy: -250.008120 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -68.912 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -738.609343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.609343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.609343 (E_RNA) where: Base-Base interactions energy: -495.625 where: short stacking energy: -211.967 Base-Backbone interact. energy: -2.653 local terms energy: -240.331127 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -59.330 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -615.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.375043 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -187.175 Base-Backbone interact. energy: -0.934 local terms energy: -194.534200 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -481.874990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.874990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.874990 (E_RNA) where: Base-Base interactions energy: -301.576 where: short stacking energy: -152.839 Base-Backbone interact. energy: 0.815 local terms energy: -181.113335 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -379.701656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.701656 (E_RNA) where: Base-Base interactions energy: -209.381 where: short stacking energy: -120.858 Base-Backbone interact. energy: 0.723 local terms energy: -171.044377 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -17.895 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -367.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.021591 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -114.218 Base-Backbone interact. energy: 0.366 local terms energy: -155.044532 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -225.890639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890639 (E_RNA) where: Base-Base interactions energy: -64.607 where: short stacking energy: -56.818 Base-Backbone interact. energy: 0.802 local terms energy: -162.085726 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: 4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -870.666654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.666654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.666654 (E_RNA) where: Base-Base interactions energy: -584.849 where: short stacking energy: -259.835 Base-Backbone interact. energy: -2.669 local terms energy: -283.148178 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -88.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -813.572236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.572236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.572236 (E_RNA) where: Base-Base interactions energy: -570.463 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.844 local terms energy: -242.265188 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -797.382685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.382685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.382685 (E_RNA) where: Base-Base interactions energy: -550.124 where: short stacking energy: -223.094 Base-Backbone interact. energy: -2.563 local terms energy: -244.695479 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -793.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.311909 (E_RNA) where: Base-Base interactions energy: -561.625 where: short stacking energy: -236.437 Base-Backbone interact. energy: -0.372 local terms energy: -231.315571 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -67.319 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -701.950778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.950778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.950778 (E_RNA) where: Base-Base interactions energy: -484.576 where: short stacking energy: -209.177 Base-Backbone interact. energy: -0.445 local terms energy: -216.929770 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -634.136834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.136834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.136834 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.271 local terms energy: -213.423707 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -481.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482007 (E_RNA) where: Base-Base interactions energy: -301.959 where: short stacking energy: -145.216 Base-Backbone interact. energy: 3.371 local terms energy: -182.893279 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -434.879106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.879106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.879106 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.178 local terms energy: -174.265805 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -27.319 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: 255 Temperature: 1.300000 Total energy: -333.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.540775 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -104.655 Base-Backbone interact. energy: -1.250 local terms energy: -158.287608 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -11.648 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.576640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.576640 (E_RNA) where: Base-Base interactions energy: -95.576 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.309 local terms energy: -123.691605 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -883.560379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.560379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.560379 (E_RNA) where: Base-Base interactions energy: -592.382 where: short stacking energy: -264.085 Base-Backbone interact. energy: -0.797 local terms energy: -290.380843 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -850.624540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.624540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.624540 (E_RNA) where: Base-Base interactions energy: -579.160 where: short stacking energy: -251.525 Base-Backbone interact. energy: 0.095 local terms energy: -271.559359 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -73.134 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -835.487400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.487400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.487400 (E_RNA) where: Base-Base interactions energy: -590.468 where: short stacking energy: -252.673 Base-Backbone interact. energy: -0.254 local terms energy: -244.765733 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -78.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -784.730269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.730269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.730269 (E_RNA) where: Base-Base interactions energy: -546.512 where: short stacking energy: -245.138 Base-Backbone interact. energy: 0.007 local terms energy: -238.225241 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -725.399995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.399995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399995 (E_RNA) where: Base-Base interactions energy: -488.914 where: short stacking energy: -203.369 Base-Backbone interact. energy: -1.550 local terms energy: -234.935599 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -606.311013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311013 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -181.615 Base-Backbone interact. energy: -0.032 local terms energy: -208.721659 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -483.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.009336 (E_RNA) where: Base-Base interactions energy: -299.491 where: short stacking energy: -159.793 Base-Backbone interact. energy: -1.985 local terms energy: -181.533629 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -399.837397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.837397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.837397 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.944 local terms energy: -173.706035 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -19.446 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: 256 Temperature: 1.300000 Total energy: -216.872121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.872121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.872121 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.756 local terms energy: -133.900475 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -318.144286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.144286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144286 (E_RNA) where: Base-Base interactions energy: -152.282 where: short stacking energy: -92.263 Base-Backbone interact. energy: -1.010 local terms energy: -164.852458 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -25.098 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -877.708625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.708625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.708625 (E_RNA) where: Base-Base interactions energy: -605.117 where: short stacking energy: -270.575 Base-Backbone interact. energy: 0.145 local terms energy: -272.737263 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -84.364 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -837.475453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.475453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.475453 (E_RNA) where: Base-Base interactions energy: -576.838 where: short stacking energy: -262.486 Base-Backbone interact. energy: -0.722 local terms energy: -259.915312 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -72.948 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -836.814906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.814906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.814906 (E_RNA) where: Base-Base interactions energy: -573.326 where: short stacking energy: -239.542 Base-Backbone interact. energy: -0.680 local terms energy: -262.808408 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -75.792 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -804.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.933582 (E_RNA) where: Base-Base interactions energy: -551.080 where: short stacking energy: -229.648 Base-Backbone interact. energy: -2.209 local terms energy: -251.644358 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -696.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.454346 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -208.351 Base-Backbone interact. energy: 0.947 local terms energy: -211.199263 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -612.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.121682 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -187.454 Base-Backbone interact. energy: 2.605 local terms energy: -214.947796 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -456.087855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.087855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.087855 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.791 local terms energy: -181.899445 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -418.016661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.016661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.016661 (E_RNA) where: Base-Base interactions energy: -255.561 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.738 local terms energy: -161.717580 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -18.640 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: 257 Temperature: 1.300000 Total energy: -241.394743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.394743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.394743 (E_RNA) where: Base-Base interactions energy: -94.221 where: short stacking energy: -64.837 Base-Backbone interact. energy: 1.668 local terms energy: -148.841822 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -302.572058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572058 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -73.197 Base-Backbone interact. energy: -1.150 local terms energy: -161.227359 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -8.912 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: 258 Temperature: 0.900000 Total energy: -878.678168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.678168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.678168 (E_RNA) where: Base-Base interactions energy: -593.487 where: short stacking energy: -269.860 Base-Backbone interact. energy: -0.968 local terms energy: -284.223934 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -830.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.293312 (E_RNA) where: Base-Base interactions energy: -582.800 where: short stacking energy: -246.415 Base-Backbone interact. energy: -1.394 local terms energy: -246.098678 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -848.649665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.649665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.649665 (E_RNA) where: Base-Base interactions energy: -586.473 where: short stacking energy: -255.130 Base-Backbone interact. energy: 0.211 local terms energy: -262.387897 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -74.952 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -785.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.032849 (E_RNA) where: Base-Base interactions energy: -547.297 where: short stacking energy: -226.894 Base-Backbone interact. energy: -1.202 local terms energy: -236.534498 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -697.528698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.528698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.528698 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -205.977 Base-Backbone interact. energy: -3.266 local terms energy: -223.413033 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -636.436271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.436271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.436271 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -192.719 Base-Backbone interact. energy: -1.828 local terms energy: -236.849885 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -52.608 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -457.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513932 (E_RNA) where: Base-Base interactions energy: -272.753 where: short stacking energy: -138.253 Base-Backbone interact. energy: 0.055 local terms energy: -184.815915 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -406.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717144 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.843 local terms energy: -174.378685 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -28.027 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -317.096045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.096045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.096045 (E_RNA) where: Base-Base interactions energy: -167.518 where: short stacking energy: -93.024 Base-Backbone interact. energy: 0.357 local terms energy: -149.935314 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -5.984 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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -216.945868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.945868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.945868 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -62.463 Base-Backbone interact. energy: -1.513 local terms energy: -141.873892 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -868.470113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.470113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.470113 (E_RNA) where: Base-Base interactions energy: -597.264 where: short stacking energy: -259.984 Base-Backbone interact. energy: -2.014 local terms energy: -269.191625 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -83.421 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -878.488145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.488145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.488145 (E_RNA) where: Base-Base interactions energy: -607.414 where: short stacking energy: -266.197 Base-Backbone interact. energy: -0.151 local terms energy: -270.922453 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -78.461 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -819.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.971795 (E_RNA) where: Base-Base interactions energy: -564.541 where: short stacking energy: -230.904 Base-Backbone interact. energy: 0.310 local terms energy: -255.741008 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -791.593398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.593398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.593398 (E_RNA) where: Base-Base interactions energy: -548.828 where: short stacking energy: -213.514 Base-Backbone interact. energy: -2.203 local terms energy: -240.563130 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -700.206928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.206928 (E_RNA) where: Base-Base interactions energy: -477.726 where: short stacking energy: -203.104 Base-Backbone interact. energy: -0.885 local terms energy: -221.595227 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -636.485511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.485511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.485511 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.837 local terms energy: -227.712311 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -469.326416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326416 (E_RNA) where: Base-Base interactions energy: -297.453 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.288 local terms energy: -171.585785 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -21.269 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -407.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121170 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -128.364 Base-Backbone interact. energy: -1.242 local terms energy: -174.975294 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -376.018949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018949 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -116.983 Base-Backbone interact. energy: 4.257 local terms energy: -151.965716 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -234.664185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.664185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.664185 (E_RNA) where: Base-Base interactions energy: -82.616 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.063 local terms energy: -151.985092 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 0.509 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -881.417977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.417977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.417977 (E_RNA) where: Base-Base interactions energy: -603.439 where: short stacking energy: -266.517 Base-Backbone interact. energy: -1.988 local terms energy: -275.990831 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -81.208 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -868.876562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.876562 (E_RNA) where: Base-Base interactions energy: -593.775 where: short stacking energy: -253.318 Base-Backbone interact. energy: 0.285 local terms energy: -275.386857 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -808.916562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.916562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.916562 (E_RNA) where: Base-Base interactions energy: -550.640 where: short stacking energy: -225.601 Base-Backbone interact. energy: -2.920 local terms energy: -255.356676 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -784.583437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.583437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.583437 (E_RNA) where: Base-Base interactions energy: -545.182 where: short stacking energy: -234.149 Base-Backbone interact. energy: -0.323 local terms energy: -239.079121 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -683.240784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.240784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.240784 (E_RNA) where: Base-Base interactions energy: -457.926 where: short stacking energy: -192.235 Base-Backbone interact. energy: -2.598 local terms energy: -222.717143 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -51.270 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -599.613062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613062 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -190.776 Base-Backbone interact. energy: -0.826 local terms energy: -221.331536 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -493.024018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024018 (E_RNA) where: Base-Base interactions energy: -294.795 where: short stacking energy: -138.081 Base-Backbone interact. energy: -1.046 local terms energy: -197.183314 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -38.275 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -399.475693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.475693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.475693 (E_RNA) where: Base-Base interactions energy: -215.524 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.541 local terms energy: -183.411161 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -14.765 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -383.602755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.602755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.602755 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.144 local terms energy: -150.783900 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -218.179372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179372 (E_RNA) where: Base-Base interactions energy: -62.698 where: short stacking energy: -61.118 Base-Backbone interact. energy: 1.007 local terms energy: -156.488350 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: 6.339 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -866.433756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.433756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.433756 (E_RNA) where: Base-Base interactions energy: -592.873 where: short stacking energy: -260.408 Base-Backbone interact. energy: -1.211 local terms energy: -272.349733 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -78.284 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -855.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.551552 (E_RNA) where: Base-Base interactions energy: -592.590 where: short stacking energy: -251.276 Base-Backbone interact. energy: -1.024 local terms energy: -261.938369 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -80.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -824.241279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.241279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.241279 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -225.805 Base-Backbone interact. energy: -1.367 local terms energy: -253.415989 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -67.341 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -786.314136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.314136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.314136 (E_RNA) where: Base-Base interactions energy: -539.030 where: short stacking energy: -240.091 Base-Backbone interact. energy: -2.311 local terms energy: -244.973130 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -721.404507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.404507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404507 (E_RNA) where: Base-Base interactions energy: -487.067 where: short stacking energy: -219.190 Base-Backbone interact. energy: 0.133 local terms energy: -234.470385 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -62.630 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -575.729834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729834 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -177.123 Base-Backbone interact. energy: 0.757 local terms energy: -206.907054 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -493.335841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.335841 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.688 local terms energy: -189.256608 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -417.698172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.698172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.698172 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -117.000 Base-Backbone interact. energy: 3.231 local terms energy: -180.782637 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -389.391910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.391910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.391910 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -112.810 Base-Backbone interact. energy: 1.269 local terms energy: -143.917971 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -235.002033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.002033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.002033 (E_RNA) where: Base-Base interactions energy: -103.657 where: short stacking energy: -77.815 Base-Backbone interact. energy: 0.980 local terms energy: -132.324654 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: 5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -879.343929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.343929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.343929 (E_RNA) where: Base-Base interactions energy: -599.820 where: short stacking energy: -262.687 Base-Backbone interact. energy: -0.906 local terms energy: -278.617940 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -85.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -854.912793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.912793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.912793 (E_RNA) where: Base-Base interactions energy: -586.911 where: short stacking energy: -246.739 Base-Backbone interact. energy: -1.460 local terms energy: -266.541579 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -72.139 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -809.124731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.124731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.124731 (E_RNA) where: Base-Base interactions energy: -570.421 where: short stacking energy: -228.361 Base-Backbone interact. energy: 0.994 local terms energy: -239.698312 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -787.970837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.970837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.970837 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -231.714 Base-Backbone interact. energy: -1.049 local terms energy: -234.085817 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -682.733327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733327 (E_RNA) where: Base-Base interactions energy: -468.495 where: short stacking energy: -194.926 Base-Backbone interact. energy: 1.487 local terms energy: -215.725125 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -55.681 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -534.906248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.906248 (E_RNA) where: Base-Base interactions energy: -314.676 where: short stacking energy: -172.262 Base-Backbone interact. energy: -2.123 local terms energy: -218.107099 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.702 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -449.620289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.620289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620289 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.424 local terms energy: -191.765817 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.284 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -438.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.472053 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -123.652 Base-Backbone interact. energy: -2.018 local terms energy: -183.375208 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -22.640 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: 262 Temperature: 1.300000 Total energy: -383.135500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.135500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.135500 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.660 local terms energy: -148.221218 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -240.892566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.892566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.892566 (E_RNA) where: Base-Base interactions energy: -93.821 where: short stacking energy: -54.878 Base-Backbone interact. energy: 0.618 local terms energy: -147.689064 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: 7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -882.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.741646 (E_RNA) where: Base-Base interactions energy: -586.327 where: short stacking energy: -267.928 Base-Backbone interact. energy: -0.893 local terms energy: -295.521503 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -84.527 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -827.469300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.469300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469300 (E_RNA) where: Base-Base interactions energy: -575.819 where: short stacking energy: -257.265 Base-Backbone interact. energy: 1.570 local terms energy: -253.220305 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -794.599495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.599495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.599495 (E_RNA) where: Base-Base interactions energy: -555.696 where: short stacking energy: -221.321 Base-Backbone interact. energy: -2.008 local terms energy: -236.895224 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -62.468 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -791.832333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.832333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.832333 (E_RNA) where: Base-Base interactions energy: -549.708 where: short stacking energy: -236.985 Base-Backbone interact. energy: -1.722 local terms energy: -240.401515 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -688.603011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.603011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.603011 (E_RNA) where: Base-Base interactions energy: -464.602 where: short stacking energy: -215.095 Base-Backbone interact. energy: -1.717 local terms energy: -222.283338 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -515.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454762 (E_RNA) where: Base-Base interactions energy: -322.116 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.449 local terms energy: -192.890017 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -26.825 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -425.098758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.098758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.098758 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -138.021 Base-Backbone interact. energy: 0.075 local terms energy: -160.488065 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -466.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160701 (E_RNA) where: Base-Base interactions energy: -287.615 where: short stacking energy: -155.950 Base-Backbone interact. energy: 0.641 local terms energy: -179.186904 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -397.515912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.515912 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -134.474 Base-Backbone interact. energy: 0.073 local terms energy: -164.000005 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -254.621513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621513 (E_RNA) where: Base-Base interactions energy: -115.321 where: short stacking energy: -80.347 Base-Backbone interact. energy: 1.147 local terms energy: -140.447914 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -863.693942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.693942 (E_RNA) where: Base-Base interactions energy: -595.478 where: short stacking energy: -260.417 Base-Backbone interact. energy: -1.925 local terms energy: -266.290750 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -78.395 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -836.987604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.987604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.987604 (E_RNA) where: Base-Base interactions energy: -576.634 where: short stacking energy: -245.608 Base-Backbone interact. energy: -1.044 local terms energy: -259.309838 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -818.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.888589 (E_RNA) where: Base-Base interactions energy: -573.890 where: short stacking energy: -233.363 Base-Backbone interact. energy: -2.878 local terms energy: -242.120998 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -807.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.501576 (E_RNA) where: Base-Base interactions energy: -558.562 where: short stacking energy: -251.650 Base-Backbone interact. energy: -0.382 local terms energy: -248.557539 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -72.390 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -694.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.427057 (E_RNA) where: Base-Base interactions energy: -488.276 where: short stacking energy: -210.152 Base-Backbone interact. energy: -2.867 local terms energy: -203.284338 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -50.300 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -542.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301755 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -145.498 Base-Backbone interact. energy: 1.127 local terms energy: -214.660559 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -35.487 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -480.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.706224 (E_RNA) where: Base-Base interactions energy: -289.315 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.620 local terms energy: -190.770805 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -408.008957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.008957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.008957 (E_RNA) where: Base-Base interactions energy: -246.523 where: short stacking energy: -128.552 Base-Backbone interact. energy: 3.227 local terms energy: -164.712478 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -14.608 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: 264 Temperature: 1.300000 Total energy: -371.387109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.387109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.387109 (E_RNA) where: Base-Base interactions energy: -189.052 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.396 local terms energy: -181.939023 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -207.075196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.075196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.075196 (E_RNA) where: Base-Base interactions energy: -80.892 where: short stacking energy: -63.969 Base-Backbone interact. energy: -1.079 local terms energy: -125.104343 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -881.084534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.084534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.084534 (E_RNA) where: Base-Base interactions energy: -591.132 where: short stacking energy: -262.345 Base-Backbone interact. energy: -1.008 local terms energy: -288.944816 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -843.029246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.029246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.029246 (E_RNA) where: Base-Base interactions energy: -579.919 where: short stacking energy: -244.435 Base-Backbone interact. energy: -0.820 local terms energy: -262.290590 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -827.434623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.434623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.434623 (E_RNA) where: Base-Base interactions energy: -566.097 where: short stacking energy: -247.391 Base-Backbone interact. energy: -1.639 local terms energy: -259.698491 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -76.075 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -695.464239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.464239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.464239 (E_RNA) where: Base-Base interactions energy: -459.351 where: short stacking energy: -190.015 Base-Backbone interact. energy: -2.615 local terms energy: -233.497542 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -50.939 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -790.717932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.717932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.717932 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -233.205 Base-Backbone interact. energy: 0.497 local terms energy: -241.973053 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -564.931593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931593 (E_RNA) where: Base-Base interactions energy: -349.066 where: short stacking energy: -170.418 Base-Backbone interact. energy: -1.835 local terms energy: -214.030222 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -540.006501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.006501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006501 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.839 local terms energy: -195.657990 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -387.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298728 (E_RNA) where: Base-Base interactions energy: -212.281 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.446 local terms energy: -174.571663 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -388.765460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.765460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.765460 (E_RNA) where: Base-Base interactions energy: -243.839 where: short stacking energy: -132.453 Base-Backbone interact. energy: 1.342 local terms energy: -146.267509 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -20.361 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -219.261695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.261695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.261695 (E_RNA) where: Base-Base interactions energy: -69.072 where: short stacking energy: -64.749 Base-Backbone interact. energy: 0.159 local terms energy: -150.349495 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: 4.344 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: 266 Temperature: 0.900000 Total energy: -861.912134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.912134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.912134 (E_RNA) where: Base-Base interactions energy: -593.085 where: short stacking energy: -260.254 Base-Backbone interact. energy: -0.572 local terms energy: -268.255074 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -828.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.668161 (E_RNA) where: Base-Base interactions energy: -560.783 where: short stacking energy: -233.459 Base-Backbone interact. energy: -1.978 local terms energy: -265.908065 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -816.666879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.666879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.666879 (E_RNA) where: Base-Base interactions energy: -558.222 where: short stacking energy: -234.947 Base-Backbone interact. energy: -1.094 local terms energy: -257.351018 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -705.424795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.424795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.424795 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -208.387 Base-Backbone interact. energy: -0.850 local terms energy: -234.130043 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -802.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.247465 (E_RNA) where: Base-Base interactions energy: -552.911 where: short stacking energy: -236.185 Base-Backbone interact. energy: -0.464 local terms energy: -248.871885 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -73.978 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.127761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127761 (E_RNA) where: Base-Base interactions energy: -369.026 where: short stacking energy: -180.341 Base-Backbone interact. energy: -2.029 local terms energy: -206.072725 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -26.646 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -493.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078846 (E_RNA) where: Base-Base interactions energy: -290.749 where: short stacking energy: -144.730 Base-Backbone interact. energy: -1.711 local terms energy: -200.618621 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -442.861352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.861352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861352 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -136.544 Base-Backbone interact. energy: -1.995 local terms energy: -166.911112 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -374.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.929260 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -100.291 Base-Backbone interact. energy: -2.539 local terms energy: -169.731100 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -6.703 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: 266 Temperature: 1.350000 Total energy: -214.926596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.926596 (E_RNA) where: Base-Base interactions energy: -66.328 where: short stacking energy: -62.755 Base-Backbone interact. energy: 2.604 local terms energy: -151.202069 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -830.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.850075 (E_RNA) where: Base-Base interactions energy: -558.304 where: short stacking energy: -248.160 Base-Backbone interact. energy: -2.020 local terms energy: -270.525660 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -848.276724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.276724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.276724 (E_RNA) where: Base-Base interactions energy: -581.819 where: short stacking energy: -267.605 Base-Backbone interact. energy: -0.351 local terms energy: -266.106625 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -810.770813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.770813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.770813 (E_RNA) where: Base-Base interactions energy: -567.728 where: short stacking energy: -228.857 Base-Backbone interact. energy: -0.943 local terms energy: -242.099300 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -809.250241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.250241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.250241 (E_RNA) where: Base-Base interactions energy: -560.320 where: short stacking energy: -239.093 Base-Backbone interact. energy: 0.061 local terms energy: -248.991040 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -681.678244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.678244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.678244 (E_RNA) where: Base-Base interactions energy: -454.217 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.986 local terms energy: -226.475987 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -545.674899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674899 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.387 local terms energy: -196.345758 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -485.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719225 (E_RNA) where: Base-Base interactions energy: -294.792 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.869 local terms energy: -190.058836 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -30.229 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -429.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.693243 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -119.488 Base-Backbone interact. energy: 1.064 local terms energy: -162.728792 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -25.036 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -337.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620313 (E_RNA) where: Base-Base interactions energy: -184.960 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.737 local terms energy: -151.922928 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -232.026140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026140 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -59.471 Base-Backbone interact. energy: -0.998 local terms energy: -145.620940 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: 4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -838.958854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.958854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.958854 (E_RNA) where: Base-Base interactions energy: -563.516 where: short stacking energy: -256.168 Base-Backbone interact. energy: -1.140 local terms energy: -274.302778 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -76.569 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -850.547126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.547126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.547126 (E_RNA) where: Base-Base interactions energy: -589.417 where: short stacking energy: -262.716 Base-Backbone interact. energy: 2.411 local terms energy: -263.541257 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -72.159 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -816.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.588995 (E_RNA) where: Base-Base interactions energy: -560.752 where: short stacking energy: -237.473 Base-Backbone interact. energy: -1.242 local terms energy: -254.594611 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -815.962817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.962817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.962817 (E_RNA) where: Base-Base interactions energy: -566.405 where: short stacking energy: -235.477 Base-Backbone interact. energy: -1.222 local terms energy: -248.335798 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -685.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.289807 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.086 local terms energy: -240.551728 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -562.963482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963482 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.689 local terms energy: -205.634466 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -492.662274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.662274 (E_RNA) where: Base-Base interactions energy: -297.829 where: short stacking energy: -139.826 Base-Backbone interact. energy: -1.374 local terms energy: -193.459133 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -421.280037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.280037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.280037 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -98.310 Base-Backbone interact. energy: -1.753 local terms energy: -186.925989 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -32.557 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -334.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.213499 (E_RNA) where: Base-Base interactions energy: -177.373 where: short stacking energy: -102.907 Base-Backbone interact. energy: -1.839 local terms energy: -155.001145 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -14.944 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -224.897282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.897282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.897282 (E_RNA) where: Base-Base interactions energy: -81.420 where: short stacking energy: -65.719 Base-Backbone interact. energy: 0.327 local terms energy: -143.804180 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -855.277611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.277611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.277611 (E_RNA) where: Base-Base interactions energy: -567.189 where: short stacking energy: -247.560 Base-Backbone interact. energy: -0.054 local terms energy: -288.034924 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -858.066005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.066005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.066005 (E_RNA) where: Base-Base interactions energy: -588.520 where: short stacking energy: -253.933 Base-Backbone interact. energy: -2.127 local terms energy: -267.419175 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -813.844210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.844210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.844210 (E_RNA) where: Base-Base interactions energy: -556.696 where: short stacking energy: -227.811 Base-Backbone interact. energy: -2.372 local terms energy: -254.776545 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -62.726 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -812.748668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.748668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.748668 (E_RNA) where: Base-Base interactions energy: -565.197 where: short stacking energy: -240.486 Base-Backbone interact. energy: -2.202 local terms energy: -245.349201 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -70.320 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -680.311286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.311286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.311286 (E_RNA) where: Base-Base interactions energy: -456.810 where: short stacking energy: -185.503 Base-Backbone interact. energy: -2.487 local terms energy: -221.014968 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -39.697 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -582.870810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870810 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.390 local terms energy: -209.829550 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -43.067 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -501.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007819 (E_RNA) where: Base-Base interactions energy: -302.943 where: short stacking energy: -142.199 Base-Backbone interact. energy: -1.806 local terms energy: -196.259155 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -25.999 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -446.389869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.389869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.389869 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -111.819 Base-Backbone interact. energy: 1.467 local terms energy: -185.640131 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -32.892 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: 269 Temperature: 1.300000 Total energy: -322.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.271790 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -98.885 Base-Backbone interact. energy: -2.718 local terms energy: -155.675788 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -5.880 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -228.017408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017408 (E_RNA) where: Base-Base interactions energy: -81.871 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.869 local terms energy: -145.277948 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -870.508867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.508867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.508867 (E_RNA) where: Base-Base interactions energy: -595.121 where: short stacking energy: -254.032 Base-Backbone interact. energy: -2.683 local terms energy: -272.704559 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -828.545786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.545786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.545786 (E_RNA) where: Base-Base interactions energy: -570.616 where: short stacking energy: -224.992 Base-Backbone interact. energy: -1.233 local terms energy: -256.696354 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -70.318 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -810.910171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.910171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.910171 (E_RNA) where: Base-Base interactions energy: -559.460 where: short stacking energy: -235.695 Base-Backbone interact. energy: -0.136 local terms energy: -251.314103 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -813.999489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.999489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.999489 (E_RNA) where: Base-Base interactions energy: -571.695 where: short stacking energy: -237.626 Base-Backbone interact. energy: -4.162 local terms energy: -238.142843 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -716.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.365522 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -211.015 Base-Backbone interact. energy: -1.422 local terms energy: -222.610596 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -56.016 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -592.586812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.586812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586812 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -171.476 Base-Backbone interact. energy: 2.016 local terms energy: -205.679108 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -21.414 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -484.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519324 (E_RNA) where: Base-Base interactions energy: -309.560 where: short stacking energy: -151.802 Base-Backbone interact. energy: 1.230 local terms energy: -176.189288 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -417.321703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.321703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.321703 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.693 local terms energy: -178.896665 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -355.449920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.449920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449920 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.944 local terms energy: -158.148975 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -8.115 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: 270 Temperature: 1.350000 Total energy: -218.423473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423473 (E_RNA) where: Base-Base interactions energy: -68.799 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.390 local terms energy: -149.234520 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: 6.099 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: 271 Temperature: 0.900000 Total energy: -879.378587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.378587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.378587 (E_RNA) where: Base-Base interactions energy: -595.651 where: short stacking energy: -257.302 Base-Backbone interact. energy: 0.163 local terms energy: -283.890635 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -837.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.568587 (E_RNA) where: Base-Base interactions energy: -584.129 where: short stacking energy: -242.706 Base-Backbone interact. energy: -0.422 local terms energy: -253.018458 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -817.411361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.411361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.411361 (E_RNA) where: Base-Base interactions energy: -567.904 where: short stacking energy: -246.871 Base-Backbone interact. energy: -1.667 local terms energy: -247.840057 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -775.795013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.795013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.795013 (E_RNA) where: Base-Base interactions energy: -522.631 where: short stacking energy: -214.507 Base-Backbone interact. energy: -2.362 local terms energy: -250.801803 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -720.899265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.899265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.899265 (E_RNA) where: Base-Base interactions energy: -493.447 where: short stacking energy: -197.340 Base-Backbone interact. energy: -1.042 local terms energy: -226.410481 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -588.835605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835605 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -188.284 Base-Backbone interact. energy: -0.592 local terms energy: -220.792218 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -46.622 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -467.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073720 (E_RNA) where: Base-Base interactions energy: -289.850 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.502 local terms energy: -177.725724 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -17.369 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -423.579591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.579591 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -117.478 Base-Backbone interact. energy: 2.184 local terms energy: -191.379350 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -332.469743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.469743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469743 (E_RNA) where: Base-Base interactions energy: -170.071 where: short stacking energy: -83.530 Base-Backbone interact. energy: 1.605 local terms energy: -164.004497 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -13.727 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -209.797265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.797265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.797265 (E_RNA) where: Base-Base interactions energy: -79.022 where: short stacking energy: -57.758 Base-Backbone interact. energy: 0.701 local terms energy: -131.476673 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 6.246 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -866.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.097812 (E_RNA) where: Base-Base interactions energy: -588.483 where: short stacking energy: -258.166 Base-Backbone interact. energy: -1.139 local terms energy: -276.475510 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -837.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.267604 (E_RNA) where: Base-Base interactions energy: -571.920 where: short stacking energy: -246.262 Base-Backbone interact. energy: -1.788 local terms energy: -263.559750 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -75.169 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -823.218312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.218312 (E_RNA) where: Base-Base interactions energy: -577.009 where: short stacking energy: -247.977 Base-Backbone interact. energy: -0.088 local terms energy: -246.121503 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -72.372 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -794.259022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.259022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.259022 (E_RNA) where: Base-Base interactions energy: -564.893 where: short stacking energy: -235.170 Base-Backbone interact. energy: 0.482 local terms energy: -229.847843 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -711.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.798857 (E_RNA) where: Base-Base interactions energy: -491.858 where: short stacking energy: -216.325 Base-Backbone interact. energy: -1.051 local terms energy: -218.890101 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.691826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691826 (E_RNA) where: Base-Base interactions energy: -374.184 where: short stacking energy: -184.645 Base-Backbone interact. energy: -0.339 local terms energy: -198.168816 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -469.617105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.617105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617105 (E_RNA) where: Base-Base interactions energy: -282.747 where: short stacking energy: -135.064 Base-Backbone interact. energy: -1.395 local terms energy: -185.475201 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -401.925706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925706 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -123.389 Base-Backbone interact. energy: -1.256 local terms energy: -173.977049 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -322.974309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.974309 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -92.986 Base-Backbone interact. energy: -1.119 local terms energy: -158.700825 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -219.560051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.560051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.560051 (E_RNA) where: Base-Base interactions energy: -75.067 where: short stacking energy: -57.389 Base-Backbone interact. energy: 4.275 local terms energy: -148.767905 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: 7.738 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -879.496762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.496762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.496762 (E_RNA) where: Base-Base interactions energy: -598.182 where: short stacking energy: -277.754 Base-Backbone interact. energy: 0.750 local terms energy: -282.065293 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -847.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.880487 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -253.638 Base-Backbone interact. energy: 0.803 local terms energy: -259.772426 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -75.825 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -822.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.006975 (E_RNA) where: Base-Base interactions energy: -582.274 where: short stacking energy: -260.586 Base-Backbone interact. energy: -0.667 local terms energy: -239.065892 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -77.620 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: 273 Temperature: 1.050000 Total energy: -798.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.763507 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -241.441 Base-Backbone interact. energy: -0.042 local terms energy: -244.513219 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -68.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -705.254994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.254994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.254994 (E_RNA) where: Base-Base interactions energy: -480.113 where: short stacking energy: -207.124 Base-Backbone interact. energy: -1.617 local terms energy: -223.524976 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -555.826676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826676 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -145.653 Base-Backbone interact. energy: -1.520 local terms energy: -188.219114 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -494.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.322708 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -139.738 Base-Backbone interact. energy: 0.797 local terms energy: -172.423276 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -401.432297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.432297 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.454 local terms energy: -172.031356 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -350.367712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.367712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.367712 (E_RNA) where: Base-Base interactions energy: -174.720 where: short stacking energy: -99.647 Base-Backbone interact. energy: 0.905 local terms energy: -176.552479 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -279.668273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.668273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.668273 (E_RNA) where: Base-Base interactions energy: -124.343 where: short stacking energy: -78.887 Base-Backbone interact. energy: 2.284 local terms energy: -157.609487 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -6.185 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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -871.228204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.228204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.228204 (E_RNA) where: Base-Base interactions energy: -594.893 where: short stacking energy: -245.630 Base-Backbone interact. energy: -0.765 local terms energy: -275.569624 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -70.629 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: 274 Temperature: 0.950000 Total energy: -854.718049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.718049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.718049 (E_RNA) where: Base-Base interactions energy: -584.857 where: short stacking energy: -259.607 Base-Backbone interact. energy: -0.228 local terms energy: -269.633067 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -81.072 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: 274 Temperature: 1.000000 Total energy: -845.120092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.120092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.120092 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -249.295 Base-Backbone interact. energy: 0.512 local terms energy: -264.547961 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -788.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.791859 (E_RNA) where: Base-Base interactions energy: -546.284 where: short stacking energy: -228.780 Base-Backbone interact. energy: -2.585 local terms energy: -239.922833 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -67.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -734.322033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.322033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.322033 (E_RNA) where: Base-Base interactions energy: -486.114 where: short stacking energy: -212.757 Base-Backbone interact. energy: -1.150 local terms energy: -247.058272 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -58.337 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: 274 Temperature: 1.150000 Total energy: -564.238262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238262 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.398 local terms energy: -220.944858 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -40.958 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -480.602441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.602441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.602441 (E_RNA) where: Base-Base interactions energy: -291.515 where: short stacking energy: -142.852 Base-Backbone interact. energy: -1.658 local terms energy: -187.429287 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -392.473064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473064 (E_RNA) where: Base-Base interactions energy: -238.869 where: short stacking energy: -107.469 Base-Backbone interact. energy: 0.233 local terms energy: -153.837135 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -330.008613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.008613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.008613 (E_RNA) where: Base-Base interactions energy: -165.330 where: short stacking energy: -89.838 Base-Backbone interact. energy: -2.638 local terms energy: -162.040691 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -230.170739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.170739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.170739 (E_RNA) where: Base-Base interactions energy: -75.614 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.555 local terms energy: -154.001876 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -869.939805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.939805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.939805 (E_RNA) where: Base-Base interactions energy: -605.723 where: short stacking energy: -257.520 Base-Backbone interact. energy: -1.643 local terms energy: -262.574548 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -853.094292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.094292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.094292 (E_RNA) where: Base-Base interactions energy: -571.915 where: short stacking energy: -244.937 Base-Backbone interact. energy: -2.821 local terms energy: -278.357900 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -82.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -833.405233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.405233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.405233 (E_RNA) where: Base-Base interactions energy: -598.922 where: short stacking energy: -258.167 Base-Backbone interact. energy: -0.061 local terms energy: -234.422123 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -78.759 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -795.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.884349 (E_RNA) where: Base-Base interactions energy: -556.910 where: short stacking energy: -238.468 Base-Backbone interact. energy: -0.446 local terms energy: -238.528809 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -69.873 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -674.625974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.625974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.625974 (E_RNA) where: Base-Base interactions energy: -465.614 where: short stacking energy: -206.340 Base-Backbone interact. energy: 0.331 local terms energy: -209.342942 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -29.691 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -573.093797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093797 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.225 local terms energy: -212.393380 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.927 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -500.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775394 (E_RNA) where: Base-Base interactions energy: -308.800 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.386 local terms energy: -191.588812 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -378.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.663657 (E_RNA) where: Base-Base interactions energy: -198.403 where: short stacking energy: -112.875 Base-Backbone interact. energy: 2.095 local terms energy: -182.355198 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -350.365008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.365008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.365008 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -101.661 Base-Backbone interact. energy: 3.786 local terms energy: -162.896560 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -210.046588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.046588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.046588 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -55.264 Base-Backbone interact. energy: 2.240 local terms energy: -141.965093 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: 6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -874.573124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.573124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.573124 (E_RNA) where: Base-Base interactions energy: -599.012 where: short stacking energy: -255.199 Base-Backbone interact. energy: -0.230 local terms energy: -275.331641 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -72.533 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -851.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.293465 (E_RNA) where: Base-Base interactions energy: -576.861 where: short stacking energy: -259.065 Base-Backbone interact. energy: -0.067 local terms energy: -274.364958 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -81.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -812.420927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.420927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.420927 (E_RNA) where: Base-Base interactions energy: -570.152 where: short stacking energy: -230.771 Base-Backbone interact. energy: -2.901 local terms energy: -239.368583 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -796.171844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.171844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.171844 (E_RNA) where: Base-Base interactions energy: -543.583 where: short stacking energy: -246.057 Base-Backbone interact. energy: -0.868 local terms energy: -251.721035 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -709.868035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.868035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.868035 (E_RNA) where: Base-Base interactions energy: -485.147 where: short stacking energy: -200.722 Base-Backbone interact. energy: -1.552 local terms energy: -223.169127 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -47.301 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: 276 Temperature: 1.150000 Total energy: -556.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920468 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -183.735 Base-Backbone interact. energy: -2.340 local terms energy: -194.950748 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -449.109108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109108 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -133.234 Base-Backbone interact. energy: -1.659 local terms energy: -184.599730 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -26.824 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -335.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.515956 (E_RNA) where: Base-Base interactions energy: -164.450 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.345 local terms energy: -170.721475 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -322.690017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690017 (E_RNA) where: Base-Base interactions energy: -150.335 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.842 local terms energy: -171.512984 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -199.239701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.239701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.239701 (E_RNA) where: Base-Base interactions energy: -93.704 where: short stacking energy: -67.528 Base-Backbone interact. energy: 6.856 local terms energy: -112.391092 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -868.274129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.274129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.274129 (E_RNA) where: Base-Base interactions energy: -600.521 where: short stacking energy: -250.772 Base-Backbone interact. energy: -1.680 local terms energy: -266.073671 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -867.078716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.078716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.078716 (E_RNA) where: Base-Base interactions energy: -599.292 where: short stacking energy: -228.798 Base-Backbone interact. energy: -1.074 local terms energy: -266.712204 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -68.841 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -826.812161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.812161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.812161 (E_RNA) where: Base-Base interactions energy: -558.321 where: short stacking energy: -248.943 Base-Backbone interact. energy: -1.741 local terms energy: -266.749579 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -81.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -804.545741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.545741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.545741 (E_RNA) where: Base-Base interactions energy: -554.701 where: short stacking energy: -245.284 Base-Backbone interact. energy: 0.359 local terms energy: -250.203554 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -700.512579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.512579 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -196.673 Base-Backbone interact. energy: -1.072 local terms energy: -225.794059 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -558.630209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630209 (E_RNA) where: Base-Base interactions energy: -344.243 where: short stacking energy: -168.656 Base-Backbone interact. energy: 0.978 local terms energy: -215.365889 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -481.902984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.902984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902984 (E_RNA) where: Base-Base interactions energy: -304.182 where: short stacking energy: -150.166 Base-Backbone interact. energy: -2.996 local terms energy: -174.725110 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -370.267412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.267412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.267412 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -114.106 Base-Backbone interact. energy: -1.003 local terms energy: -162.367899 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -10.880 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -324.276003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.276003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.276003 (E_RNA) where: Base-Base interactions energy: -164.599 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.833 local terms energy: -158.844593 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -12.108 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -235.868273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.868273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.868273 (E_RNA) where: Base-Base interactions energy: -116.256 where: short stacking energy: -64.326 Base-Backbone interact. energy: 1.497 local terms energy: -121.109282 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: 6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -880.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.539729 (E_RNA) where: Base-Base interactions energy: -621.141 where: short stacking energy: -229.770 Base-Backbone interact. energy: -1.800 local terms energy: -257.598140 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -832.886165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.886165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.886165 (E_RNA) where: Base-Base interactions energy: -593.379 where: short stacking energy: -245.354 Base-Backbone interact. energy: -2.745 local terms energy: -236.762381 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -72.469 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: 278 Temperature: 1.000000 Total energy: -846.180688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.180688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.180688 (E_RNA) where: Base-Base interactions energy: -596.121 where: short stacking energy: -261.231 Base-Backbone interact. energy: 0.872 local terms energy: -250.931759 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -823.444339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.444339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.444339 (E_RNA) where: Base-Base interactions energy: -556.868 where: short stacking energy: -252.913 Base-Backbone interact. energy: -0.469 local terms energy: -266.107157 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -690.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.648289 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -181.449 Base-Backbone interact. energy: -3.468 local terms energy: -217.155415 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -34.137 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.378117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378117 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -189.401 Base-Backbone interact. energy: -1.357 local terms energy: -203.363651 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -488.644764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.644764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.644764 (E_RNA) where: Base-Base interactions energy: -289.010 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.839 local terms energy: -198.796207 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -346.095445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.095445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.095445 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -94.893 Base-Backbone interact. energy: 1.137 local terms energy: -168.972140 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -23.705 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -311.955077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.955077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.955077 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -81.543 Base-Backbone interact. energy: -1.569 local terms energy: -157.114259 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -299.867991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.867991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.867991 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -92.567 Base-Backbone interact. energy: -1.593 local terms energy: -147.089400 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -863.842838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.842838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.842838 (E_RNA) where: Base-Base interactions energy: -591.429 where: short stacking energy: -256.783 Base-Backbone interact. energy: -2.421 local terms energy: -269.992860 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -854.535937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.535937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.535937 (E_RNA) where: Base-Base interactions energy: -592.533 where: short stacking energy: -259.328 Base-Backbone interact. energy: -1.954 local terms energy: -260.048903 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -75.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -832.101268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.101268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.101268 (E_RNA) where: Base-Base interactions energy: -589.751 where: short stacking energy: -245.593 Base-Backbone interact. energy: 0.313 local terms energy: -242.663508 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -801.952723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.952723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.952723 (E_RNA) where: Base-Base interactions energy: -550.179 where: short stacking energy: -232.444 Base-Backbone interact. energy: -1.058 local terms energy: -250.715781 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -722.179141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.179141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.179141 (E_RNA) where: Base-Base interactions energy: -499.991 where: short stacking energy: -199.770 Base-Backbone interact. energy: -2.526 local terms energy: -219.662234 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -591.145235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145235 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -178.034 Base-Backbone interact. energy: -1.526 local terms energy: -226.084800 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -36.659 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -489.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.890704 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -152.644 Base-Backbone interact. energy: -1.736 local terms energy: -180.606366 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -27.045 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -350.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726489 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -103.110 Base-Backbone interact. energy: -0.353 local terms energy: -164.664283 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -13.304 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -303.713259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.713259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.713259 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.132 local terms energy: -149.771193 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -297.700332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.700332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.700332 (E_RNA) where: Base-Base interactions energy: -151.519 where: short stacking energy: -92.964 Base-Backbone interact. energy: -0.360 local terms energy: -145.821670 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -866.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.006346 (E_RNA) where: Base-Base interactions energy: -592.114 where: short stacking energy: -237.426 Base-Backbone interact. energy: 1.825 local terms energy: -275.716865 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -848.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.232213 (E_RNA) where: Base-Base interactions energy: -578.412 where: short stacking energy: -257.319 Base-Backbone interact. energy: 1.546 local terms energy: -271.366555 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -832.762205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.762205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.762205 (E_RNA) where: Base-Base interactions energy: -573.958 where: short stacking energy: -244.111 Base-Backbone interact. energy: -1.133 local terms energy: -257.671358 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -812.585217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.585217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.585217 (E_RNA) where: Base-Base interactions energy: -543.755 where: short stacking energy: -238.591 Base-Backbone interact. energy: -1.078 local terms energy: -267.752091 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -704.217131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.217131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.217131 (E_RNA) where: Base-Base interactions energy: -492.069 where: short stacking energy: -204.523 Base-Backbone interact. energy: -0.795 local terms energy: -211.353084 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -600.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749375 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -182.418 Base-Backbone interact. energy: -2.082 local terms energy: -206.247519 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -488.861478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861478 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -143.330 Base-Backbone interact. energy: -1.187 local terms energy: -179.670084 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -20.252 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -334.033888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033888 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -95.652 Base-Backbone interact. energy: -1.266 local terms energy: -171.446222 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -318.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.668822 (E_RNA) where: Base-Base interactions energy: -154.294 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.733 local terms energy: -163.641859 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -284.962100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.962100 (E_RNA) where: Base-Base interactions energy: -138.504 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.096 local terms energy: -146.361853 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -857.683104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.683104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.683104 (E_RNA) where: Base-Base interactions energy: -593.960 where: short stacking energy: -251.297 Base-Backbone interact. energy: -1.042 local terms energy: -262.681529 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -850.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.251568 (E_RNA) where: Base-Base interactions energy: -590.895 where: short stacking energy: -236.594 Base-Backbone interact. energy: -0.441 local terms energy: -258.915793 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -834.921581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.921581 (E_RNA) where: Base-Base interactions energy: -573.918 where: short stacking energy: -245.227 Base-Backbone interact. energy: -0.023 local terms energy: -260.980403 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -790.059610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.059610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.059610 (E_RNA) where: Base-Base interactions energy: -543.114 where: short stacking energy: -228.004 Base-Backbone interact. energy: -0.815 local terms energy: -246.130564 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -692.295244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.295244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.295244 (E_RNA) where: Base-Base interactions energy: -479.175 where: short stacking energy: -198.202 Base-Backbone interact. energy: -2.149 local terms energy: -210.971312 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -596.492332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.492332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492332 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -186.421 Base-Backbone interact. energy: -0.085 local terms energy: -204.486923 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -30.632 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -478.318361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318361 (E_RNA) where: Base-Base interactions energy: -310.252 where: short stacking energy: -123.964 Base-Backbone interact. energy: -1.756 local terms energy: -166.310706 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -344.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.344785 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -102.600 Base-Backbone interact. energy: 1.345 local terms energy: -165.415787 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -302.392654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.392654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.392654 (E_RNA) where: Base-Base interactions energy: -132.560 where: short stacking energy: -79.416 Base-Backbone interact. energy: -1.651 local terms energy: -168.181167 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -15.291 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.907653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.907653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.907653 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.389 local terms energy: -139.529063 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -871.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.174678 (E_RNA) where: Base-Base interactions energy: -600.874 where: short stacking energy: -260.110 Base-Backbone interact. energy: -2.709 local terms energy: -267.592251 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -75.739 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -844.534448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.534448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.534448 (E_RNA) where: Base-Base interactions energy: -600.421 where: short stacking energy: -246.630 Base-Backbone interact. energy: 2.747 local terms energy: -246.860270 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -825.187598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.187598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.187598 (E_RNA) where: Base-Base interactions energy: -563.240 where: short stacking energy: -240.861 Base-Backbone interact. energy: 0.626 local terms energy: -262.573892 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -780.156875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.156875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.156875 (E_RNA) where: Base-Base interactions energy: -524.921 where: short stacking energy: -222.876 Base-Backbone interact. energy: -0.805 local terms energy: -254.430401 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -64.845 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -708.725027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.725027 (E_RNA) where: Base-Base interactions energy: -471.448 where: short stacking energy: -194.557 Base-Backbone interact. energy: -0.296 local terms energy: -236.981244 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -53.259 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -598.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941055 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -192.077 Base-Backbone interact. energy: -0.739 local terms energy: -221.080206 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -454.795223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.795223 (E_RNA) where: Base-Base interactions energy: -284.386 where: short stacking energy: -121.149 Base-Backbone interact. energy: 0.612 local terms energy: -171.020883 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -390.578857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.578857 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -135.305 Base-Backbone interact. energy: 0.060 local terms energy: -179.532895 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -328.895793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.895793 (E_RNA) where: Base-Base interactions energy: -166.834 where: short stacking energy: -91.569 Base-Backbone interact. energy: 0.141 local terms energy: -162.202961 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -14.779 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: 282 Temperature: 1.350000 Total energy: -266.375955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.375955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.375955 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -77.848 Base-Backbone interact. energy: 0.851 local terms energy: -137.408567 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -862.191062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.191062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.191062 (E_RNA) where: Base-Base interactions energy: -594.720 where: short stacking energy: -247.425 Base-Backbone interact. energy: -1.361 local terms energy: -266.110259 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -851.360320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.360320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.360320 (E_RNA) where: Base-Base interactions energy: -586.624 where: short stacking energy: -252.919 Base-Backbone interact. energy: -0.882 local terms energy: -263.854405 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -72.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -795.060566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.060566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.060566 (E_RNA) where: Base-Base interactions energy: -563.792 where: short stacking energy: -224.910 Base-Backbone interact. energy: -0.923 local terms energy: -230.345844 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -728.427312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.427312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.427312 (E_RNA) where: Base-Base interactions energy: -480.561 where: short stacking energy: -207.333 Base-Backbone interact. energy: -1.192 local terms energy: -246.673863 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -59.585 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -783.530755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.530755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.530755 (E_RNA) where: Base-Base interactions energy: -546.212 where: short stacking energy: -239.333 Base-Backbone interact. energy: -0.059 local terms energy: -237.259746 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -76.803 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -608.235658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235658 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -179.899 Base-Backbone interact. energy: -1.308 local terms energy: -195.980923 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -507.649041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.649041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.649041 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -162.025 Base-Backbone interact. energy: 1.311 local terms energy: -179.228541 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -27.029 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: 283 Temperature: 1.250000 Total energy: -357.029640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.029640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.029640 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.331 local terms energy: -155.674568 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -17.665 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -325.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644505 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.906 local terms energy: -157.400467 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -8.537 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -214.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.979694 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -44.993 Base-Backbone interact. energy: -0.679 local terms energy: -143.084337 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -0.777 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -865.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.717571 (E_RNA) where: Base-Base interactions energy: -595.490 where: short stacking energy: -246.784 Base-Backbone interact. energy: -1.923 local terms energy: -268.304252 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -839.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.009143 (E_RNA) where: Base-Base interactions energy: -582.057 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.521 local terms energy: -256.431597 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -832.965792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.965792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.965792 (E_RNA) where: Base-Base interactions energy: -587.434 where: short stacking energy: -222.400 Base-Backbone interact. energy: 0.307 local terms energy: -245.838755 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -63.088 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -718.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.182327 (E_RNA) where: Base-Base interactions energy: -488.550 where: short stacking energy: -205.557 Base-Backbone interact. energy: -0.815 local terms energy: -228.817547 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -780.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.605605 (E_RNA) where: Base-Base interactions energy: -529.341 where: short stacking energy: -225.265 Base-Backbone interact. energy: -0.886 local terms energy: -250.378921 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -634.049765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.049765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.049765 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -188.576 Base-Backbone interact. energy: -0.824 local terms energy: -219.890487 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -484.529656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529656 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -148.496 Base-Backbone interact. energy: -1.295 local terms energy: -165.746144 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -325.592249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.592249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.592249 (E_RNA) where: Base-Base interactions energy: -187.673 where: short stacking energy: -117.041 Base-Backbone interact. energy: -1.805 local terms energy: -136.114061 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -8.800 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -327.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411322 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.673 local terms energy: -165.015739 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -2.177 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -215.655227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.655227 (E_RNA) where: Base-Base interactions energy: -85.534 where: short stacking energy: -57.319 Base-Backbone interact. energy: -1.663 local terms energy: -128.458486 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -873.700511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.700511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.700511 (E_RNA) where: Base-Base interactions energy: -612.454 where: short stacking energy: -261.712 Base-Backbone interact. energy: 0.727 local terms energy: -261.973309 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -844.779210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.779210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.779210 (E_RNA) where: Base-Base interactions energy: -582.965 where: short stacking energy: -229.343 Base-Backbone interact. energy: -1.366 local terms energy: -260.448367 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -71.236 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -847.173177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.173177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.173177 (E_RNA) where: Base-Base interactions energy: -592.934 where: short stacking energy: -265.663 Base-Backbone interact. energy: 1.869 local terms energy: -256.108250 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -78.322 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -794.810412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.810412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810412 (E_RNA) where: Base-Base interactions energy: -537.491 where: short stacking energy: -230.589 Base-Backbone interact. energy: -1.263 local terms energy: -256.056022 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -714.897599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.897599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.897599 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -202.787 Base-Backbone interact. energy: 2.561 local terms energy: -244.539384 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -59.366 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -622.063128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.063128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.063128 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -183.201 Base-Backbone interact. energy: -1.220 local terms energy: -214.216113 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.670 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -482.006601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006601 (E_RNA) where: Base-Base interactions energy: -301.010 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.659 local terms energy: -180.337914 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -368.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.272663 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.599 local terms energy: -162.246282 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -17.998 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -293.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.543482 (E_RNA) where: Base-Base interactions energy: -150.407 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.904 local terms energy: -142.233034 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -216.194072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.194072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194072 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -68.266 Base-Backbone interact. energy: 0.522 local terms energy: -147.759453 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -859.052022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.052022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.052022 (E_RNA) where: Base-Base interactions energy: -596.854 where: short stacking energy: -249.675 Base-Backbone interact. energy: 1.140 local terms energy: -263.337453 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -70.585 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -847.536636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.536636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.536636 (E_RNA) where: Base-Base interactions energy: -579.070 where: short stacking energy: -249.296 Base-Backbone interact. energy: 2.237 local terms energy: -270.703761 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -858.142555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.142555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.142555 (E_RNA) where: Base-Base interactions energy: -610.531 where: short stacking energy: -262.804 Base-Backbone interact. energy: -0.706 local terms energy: -246.905106 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -785.189370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.189370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.189370 (E_RNA) where: Base-Base interactions energy: -542.081 where: short stacking energy: -241.169 Base-Backbone interact. energy: -0.733 local terms energy: -242.375836 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -70.639 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -704.969529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.969529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.969529 (E_RNA) where: Base-Base interactions energy: -475.905 where: short stacking energy: -203.312 Base-Backbone interact. energy: 0.453 local terms energy: -229.517279 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -603.976883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976883 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -190.557 Base-Backbone interact. energy: -0.345 local terms energy: -214.805352 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -33.948 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -490.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.090614 (E_RNA) where: Base-Base interactions energy: -286.728 where: short stacking energy: -131.569 Base-Backbone interact. energy: -1.511 local terms energy: -201.851965 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -25.044 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -344.080504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.080504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.080504 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.683 local terms energy: -163.187252 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -317.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.436851 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.109 local terms energy: -167.837794 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -271.326977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.326977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.326977 (E_RNA) where: Base-Base interactions energy: -130.886 where: short stacking energy: -88.854 Base-Backbone interact. energy: -1.962 local terms energy: -138.478898 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -9.069 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -837.901903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.901903 (E_RNA) where: Base-Base interactions energy: -582.254 where: short stacking energy: -251.397 Base-Backbone interact. energy: -2.205 local terms energy: -253.442524 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -871.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.219855 (E_RNA) where: Base-Base interactions energy: -599.406 where: short stacking energy: -250.486 Base-Backbone interact. energy: -0.677 local terms energy: -271.136967 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -78.848 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -833.807266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.807266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.807266 (E_RNA) where: Base-Base interactions energy: -572.031 where: short stacking energy: -247.742 Base-Backbone interact. energy: -1.242 local terms energy: -260.534563 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -795.062647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.062647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.062647 (E_RNA) where: Base-Base interactions energy: -530.613 where: short stacking energy: -237.606 Base-Backbone interact. energy: -0.301 local terms energy: -264.149105 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -72.429 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -704.556126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.556126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.556126 (E_RNA) where: Base-Base interactions energy: -483.856 where: short stacking energy: -211.040 Base-Backbone interact. energy: -0.793 local terms energy: -219.907224 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -611.229122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229122 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -197.905 Base-Backbone interact. energy: 0.158 local terms energy: -216.580174 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -470.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322600 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -146.170 Base-Backbone interact. energy: 2.330 local terms energy: -177.301375 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -334.573223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.573223 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -66.894 Base-Backbone interact. energy: 0.023 local terms energy: -175.561272 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -334.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477997 (E_RNA) where: Base-Base interactions energy: -187.579 where: short stacking energy: -104.738 Base-Backbone interact. energy: -1.404 local terms energy: -145.494612 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -253.184159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.184159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.184159 (E_RNA) where: Base-Base interactions energy: -103.712 where: short stacking energy: -69.543 Base-Backbone interact. energy: -1.285 local terms energy: -148.186511 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: 2.397 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -872.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.541960 (E_RNA) where: Base-Base interactions energy: -613.226 where: short stacking energy: -269.507 Base-Backbone interact. energy: -0.787 local terms energy: -258.528249 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -78.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -849.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.563433 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -235.559 Base-Backbone interact. energy: -1.831 local terms energy: -257.323223 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -832.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.355718 (E_RNA) where: Base-Base interactions energy: -585.947 where: short stacking energy: -243.675 Base-Backbone interact. energy: -1.378 local terms energy: -245.030801 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -68.923 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -785.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.750667 (E_RNA) where: Base-Base interactions energy: -547.827 where: short stacking energy: -248.702 Base-Backbone interact. energy: -1.883 local terms energy: -236.041092 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -693.941502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.941502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.941502 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -192.924 Base-Backbone interact. energy: -1.873 local terms energy: -237.256923 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -596.304640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.304640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304640 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.710 local terms energy: -204.290968 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -518.431499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.431499 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -143.170 Base-Backbone interact. energy: -1.087 local terms energy: -191.934576 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -25.096 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -338.743834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.743834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.743834 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -109.306 Base-Backbone interact. energy: 1.758 local terms energy: -165.398652 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -354.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597155 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.033 local terms energy: -172.925930 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -24.742 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: 288 Temperature: 1.350000 Total energy: -221.697266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.697266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.697266 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -76.631 Base-Backbone interact. energy: 3.248 local terms energy: -122.623322 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -1.664 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -879.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.456808 (E_RNA) where: Base-Base interactions energy: -614.441 where: short stacking energy: -262.847 Base-Backbone interact. energy: -0.354 local terms energy: -264.661802 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -842.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.636014 (E_RNA) where: Base-Base interactions energy: -578.022 where: short stacking energy: -239.762 Base-Backbone interact. energy: -0.788 local terms energy: -263.825713 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -823.115528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.115528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.115528 (E_RNA) where: Base-Base interactions energy: -563.918 where: short stacking energy: -231.235 Base-Backbone interact. energy: -0.806 local terms energy: -258.391986 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -802.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.765825 (E_RNA) where: Base-Base interactions energy: -563.588 where: short stacking energy: -232.986 Base-Backbone interact. energy: -1.153 local terms energy: -238.025207 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -694.785704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.785704 (E_RNA) where: Base-Base interactions energy: -466.054 where: short stacking energy: -191.191 Base-Backbone interact. energy: -1.890 local terms energy: -226.842341 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -59.369 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -596.211530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211530 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -183.497 Base-Backbone interact. energy: -1.945 local terms energy: -207.509090 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -44.937 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -505.567802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567802 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.422 local terms energy: -172.622771 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -28.638 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -348.736164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.736164 (E_RNA) where: Base-Base interactions energy: -189.081 where: short stacking energy: -118.756 Base-Backbone interact. energy: 0.855 local terms energy: -160.510521 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -5.752 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: 289 Temperature: 1.300000 Total energy: -351.832319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.832319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.832319 (E_RNA) where: Base-Base interactions energy: -185.214 where: short stacking energy: -103.572 Base-Backbone interact. energy: -1.992 local terms energy: -164.626003 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -224.131045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.131045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.131045 (E_RNA) where: Base-Base interactions energy: -92.694 where: short stacking energy: -86.944 Base-Backbone interact. energy: 0.164 local terms energy: -131.600980 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -9.730 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: 290 Temperature: 0.900000 Total energy: -844.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.825870 (E_RNA) where: Base-Base interactions energy: -600.312 where: short stacking energy: -233.323 Base-Backbone interact. energy: -0.839 local terms energy: -243.674732 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -66.541 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -852.298867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.298867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.298867 (E_RNA) where: Base-Base interactions energy: -581.449 where: short stacking energy: -260.084 Base-Backbone interact. energy: -0.384 local terms energy: -270.465444 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -820.427307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.427307 (E_RNA) where: Base-Base interactions energy: -568.349 where: short stacking energy: -253.244 Base-Backbone interact. energy: -0.672 local terms energy: -251.406714 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -80.923 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: 290 Temperature: 1.050000 Total energy: -799.052785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.052785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.052785 (E_RNA) where: Base-Base interactions energy: -561.133 where: short stacking energy: -237.350 Base-Backbone interact. energy: 1.832 local terms energy: -239.752135 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -719.637993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.637993 (E_RNA) where: Base-Base interactions energy: -488.102 where: short stacking energy: -205.141 Base-Backbone interact. energy: -0.277 local terms energy: -231.258866 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -629.140412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.140412 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -187.682 Base-Backbone interact. energy: -1.456 local terms energy: -213.639425 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -544.058498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.058498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058498 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -165.460 Base-Backbone interact. energy: -1.025 local terms energy: -207.624134 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -352.216037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.216037 (E_RNA) where: Base-Base interactions energy: -192.928 where: short stacking energy: -112.538 Base-Backbone interact. energy: 2.901 local terms energy: -162.189428 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -333.315924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.315924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315924 (E_RNA) where: Base-Base interactions energy: -175.066 where: short stacking energy: -90.478 Base-Backbone interact. energy: -2.204 local terms energy: -156.046131 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -1.088 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -248.445009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.445009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.445009 (E_RNA) where: Base-Base interactions energy: -112.310 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.638 local terms energy: -135.496976 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -3.339 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -862.707276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.707276 (E_RNA) where: Base-Base interactions energy: -604.253 where: short stacking energy: -248.863 Base-Backbone interact. energy: -1.241 local terms energy: -257.213187 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -832.469675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.469675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.469675 (E_RNA) where: Base-Base interactions energy: -569.070 where: short stacking energy: -249.587 Base-Backbone interact. energy: -1.389 local terms energy: -262.011123 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -832.224669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.224669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.224669 (E_RNA) where: Base-Base interactions energy: -573.526 where: short stacking energy: -240.917 Base-Backbone interact. energy: 0.228 local terms energy: -258.926999 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -74.418 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -808.132119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.132119 (E_RNA) where: Base-Base interactions energy: -558.012 where: short stacking energy: -236.744 Base-Backbone interact. energy: -1.902 local terms energy: -248.217842 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -719.243155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.243155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.243155 (E_RNA) where: Base-Base interactions energy: -489.015 where: short stacking energy: -200.502 Base-Backbone interact. energy: -1.326 local terms energy: -228.901413 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -590.796949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796949 (E_RNA) where: Base-Base interactions energy: -382.312 where: short stacking energy: -189.120 Base-Backbone interact. energy: 2.897 local terms energy: -211.382375 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.451 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -553.650617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650617 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.924 local terms energy: -186.469759 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -354.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056910 (E_RNA) where: Base-Base interactions energy: -173.668 where: short stacking energy: -95.351 Base-Backbone interact. energy: -1.870 local terms energy: -178.518019 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -339.023146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.023146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.023146 (E_RNA) where: Base-Base interactions energy: -204.810 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.682 local terms energy: -133.530592 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -222.407553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.407553 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -76.122 Base-Backbone interact. energy: 0.827 local terms energy: -140.462500 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -1.573 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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -866.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.227625 (E_RNA) where: Base-Base interactions energy: -591.409 where: short stacking energy: -258.063 Base-Backbone interact. energy: -0.980 local terms energy: -273.839071 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -848.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.074888 (E_RNA) where: Base-Base interactions energy: -582.496 where: short stacking energy: -225.032 Base-Backbone interact. energy: -0.836 local terms energy: -264.743078 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -811.369045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.369045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.369045 (E_RNA) where: Base-Base interactions energy: -560.767 where: short stacking energy: -245.661 Base-Backbone interact. energy: -2.367 local terms energy: -248.234750 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -73.125 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -780.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.481526 (E_RNA) where: Base-Base interactions energy: -543.885 where: short stacking energy: -224.396 Base-Backbone interact. energy: 1.914 local terms energy: -238.510421 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -710.281111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.281111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.281111 (E_RNA) where: Base-Base interactions energy: -483.225 where: short stacking energy: -199.831 Base-Backbone interact. energy: -1.650 local terms energy: -225.406334 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -570.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432609 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -165.781 Base-Backbone interact. energy: -1.245 local terms energy: -211.147299 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -38.814 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -538.389739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.389739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389739 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -165.744 Base-Backbone interact. energy: -2.023 local terms energy: -190.237590 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -356.084456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084456 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -122.105 Base-Backbone interact. energy: 1.073 local terms energy: -159.173837 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -333.009974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.009974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.009974 (E_RNA) where: Base-Base interactions energy: -172.234 where: short stacking energy: -106.818 Base-Backbone interact. energy: 3.654 local terms energy: -164.430398 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -226.514777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.514777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.514777 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.792 local terms energy: -136.580002 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -874.361719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.361719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.361719 (E_RNA) where: Base-Base interactions energy: -602.895 where: short stacking energy: -264.388 Base-Backbone interact. energy: -1.460 local terms energy: -270.006487 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -83.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -853.161331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.161331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.161331 (E_RNA) where: Base-Base interactions energy: -585.987 where: short stacking energy: -234.190 Base-Backbone interact. energy: 0.218 local terms energy: -267.393021 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -820.968366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.968366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.968366 (E_RNA) where: Base-Base interactions energy: -570.178 where: short stacking energy: -252.843 Base-Backbone interact. energy: -1.632 local terms energy: -249.158090 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -69.698 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -777.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.712837 (E_RNA) where: Base-Base interactions energy: -529.893 where: short stacking energy: -222.103 Base-Backbone interact. energy: -1.289 local terms energy: -246.530502 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -69.579 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -699.677905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.677905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.677905 (E_RNA) where: Base-Base interactions energy: -479.831 where: short stacking energy: -192.425 Base-Backbone interact. energy: -0.624 local terms energy: -219.222286 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505631 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.842 local terms energy: -192.865608 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -41.396 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -488.603336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603336 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.446 local terms energy: -174.988315 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -34.339 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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -335.111852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.111852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.111852 (E_RNA) where: Base-Base interactions energy: -156.110 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.598 local terms energy: -178.403808 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -316.394275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.394275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394275 (E_RNA) where: Base-Base interactions energy: -166.676 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.953 local terms energy: -148.764483 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -221.580509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.580509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.580509 (E_RNA) where: Base-Base interactions energy: -74.764 where: short stacking energy: -50.338 Base-Backbone interact. energy: 2.632 local terms energy: -149.449114 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -876.773069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.773069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.773069 (E_RNA) where: Base-Base interactions energy: -591.529 where: short stacking energy: -260.224 Base-Backbone interact. energy: -1.546 local terms energy: -283.697611 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -837.866240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.866240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.866240 (E_RNA) where: Base-Base interactions energy: -575.340 where: short stacking energy: -229.270 Base-Backbone interact. energy: -1.992 local terms energy: -260.533809 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -825.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.984245 (E_RNA) where: Base-Base interactions energy: -568.956 where: short stacking energy: -232.087 Base-Backbone interact. energy: -1.460 local terms energy: -255.567825 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -66.126 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: 294 Temperature: 1.050000 Total energy: -795.383935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.383935 (E_RNA) where: Base-Base interactions energy: -533.718 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.904 local terms energy: -260.762235 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -684.878366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.878366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.878366 (E_RNA) where: Base-Base interactions energy: -484.060 where: short stacking energy: -191.027 Base-Backbone interact. energy: -1.177 local terms energy: -199.640734 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -552.724004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.724004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724004 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.088 local terms energy: -200.812472 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -47.027 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -475.898630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.898630 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -134.716 Base-Backbone interact. energy: 0.716 local terms energy: -200.333794 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -344.230265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230265 (E_RNA) where: Base-Base interactions energy: -172.621 where: short stacking energy: -95.441 Base-Backbone interact. energy: 0.078 local terms energy: -171.687539 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -325.739919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.739919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739919 (E_RNA) where: Base-Base interactions energy: -177.082 where: short stacking energy: -96.448 Base-Backbone interact. energy: 2.200 local terms energy: -150.857957 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -224.999291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.999291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.999291 (E_RNA) where: Base-Base interactions energy: -103.537 where: short stacking energy: -75.536 Base-Backbone interact. energy: -1.173 local terms energy: -120.289162 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -867.127917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.127917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.127917 (E_RNA) where: Base-Base interactions energy: -593.218 where: short stacking energy: -253.320 Base-Backbone interact. energy: -0.686 local terms energy: -273.223362 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -825.211885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.211885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.211885 (E_RNA) where: Base-Base interactions energy: -557.595 where: short stacking energy: -233.376 Base-Backbone interact. energy: -1.967 local terms energy: -265.649869 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -832.854258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.854258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.854258 (E_RNA) where: Base-Base interactions energy: -581.853 where: short stacking energy: -242.777 Base-Backbone interact. energy: -1.587 local terms energy: -249.414122 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -773.261647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.261647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.261647 (E_RNA) where: Base-Base interactions energy: -519.696 where: short stacking energy: -232.531 Base-Backbone interact. energy: -0.744 local terms energy: -252.821415 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -711.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.366991 (E_RNA) where: Base-Base interactions energy: -486.555 where: short stacking energy: -202.790 Base-Backbone interact. energy: -0.451 local terms energy: -224.360698 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -50.898 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -531.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599211 (E_RNA) where: Base-Base interactions energy: -327.587 where: short stacking energy: -173.778 Base-Backbone interact. energy: 0.743 local terms energy: -204.754486 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -41.010 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -479.065340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.065340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065340 (E_RNA) where: Base-Base interactions energy: -275.986 where: short stacking energy: -129.725 Base-Backbone interact. energy: -2.453 local terms energy: -200.625670 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -366.536781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.536781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.536781 (E_RNA) where: Base-Base interactions energy: -188.348 where: short stacking energy: -112.834 Base-Backbone interact. energy: 1.035 local terms energy: -179.223217 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -324.467424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.467424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.467424 (E_RNA) where: Base-Base interactions energy: -158.021 where: short stacking energy: -97.801 Base-Backbone interact. energy: -0.138 local terms energy: -166.308488 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -249.429508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.429508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.429508 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.841 local terms energy: -145.625081 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -872.323175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.323175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.323175 (E_RNA) where: Base-Base interactions energy: -604.362 where: short stacking energy: -257.675 Base-Backbone interact. energy: -2.778 local terms energy: -265.183354 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -846.596727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.596727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.596727 (E_RNA) where: Base-Base interactions energy: -580.211 where: short stacking energy: -240.454 Base-Backbone interact. energy: -1.268 local terms energy: -265.117632 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -73.433 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -830.795808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.795808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.795808 (E_RNA) where: Base-Base interactions energy: -574.522 where: short stacking energy: -258.640 Base-Backbone interact. energy: -0.277 local terms energy: -255.996400 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -76.221 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -800.491142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.491142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.491142 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -229.669 Base-Backbone interact. energy: -2.412 local terms energy: -237.907457 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -710.549840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.549840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.549840 (E_RNA) where: Base-Base interactions energy: -474.020 where: short stacking energy: -206.696 Base-Backbone interact. energy: -0.531 local terms energy: -235.999670 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -547.307451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307451 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -178.367 Base-Backbone interact. energy: -2.062 local terms energy: -211.425176 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -473.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872729 (E_RNA) where: Base-Base interactions energy: -283.665 where: short stacking energy: -148.627 Base-Backbone interact. energy: -1.436 local terms energy: -188.771642 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -365.602646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.602646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.602646 (E_RNA) where: Base-Base interactions energy: -203.722 where: short stacking energy: -115.951 Base-Backbone interact. energy: 1.012 local terms energy: -162.893010 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -20.094 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -290.107378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.107378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.107378 (E_RNA) where: Base-Base interactions energy: -139.823 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.816 local terms energy: -149.469199 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -200.652357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652357 (E_RNA) where: Base-Base interactions energy: -67.852 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.622 local terms energy: -132.177977 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: 6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -870.913956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.913956 (E_RNA) where: Base-Base interactions energy: -597.689 where: short stacking energy: -254.190 Base-Backbone interact. energy: -1.289 local terms energy: -271.935951 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -851.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.408439 (E_RNA) where: Base-Base interactions energy: -579.225 where: short stacking energy: -261.481 Base-Backbone interact. energy: 1.554 local terms energy: -273.737258 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -829.157517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.157517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.157517 (E_RNA) where: Base-Base interactions energy: -571.050 where: short stacking energy: -245.360 Base-Backbone interact. energy: -0.883 local terms energy: -257.224411 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -787.821983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.821983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.821983 (E_RNA) where: Base-Base interactions energy: -541.030 where: short stacking energy: -223.851 Base-Backbone interact. energy: -1.889 local terms energy: -244.902981 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -66.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -685.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.992917 (E_RNA) where: Base-Base interactions energy: -459.530 where: short stacking energy: -203.848 Base-Backbone interact. energy: 1.138 local terms energy: -227.600854 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -55.323 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -567.098146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098146 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.349 local terms energy: -197.020255 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -46.317 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -497.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490997 (E_RNA) where: Base-Base interactions energy: -311.076 where: short stacking energy: -168.131 Base-Backbone interact. energy: -1.556 local terms energy: -184.858932 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -374.178606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.178606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178606 (E_RNA) where: Base-Base interactions energy: -211.728 where: short stacking energy: -115.024 Base-Backbone interact. energy: -1.314 local terms energy: -161.136613 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -318.357733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.357733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357733 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -84.615 Base-Backbone interact. energy: 1.059 local terms energy: -154.060865 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -3.935 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -204.198050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.198050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.198050 (E_RNA) where: Base-Base interactions energy: -82.306 where: short stacking energy: -60.021 Base-Backbone interact. energy: 0.653 local terms energy: -122.545004 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -880.553468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.553468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.553468 (E_RNA) where: Base-Base interactions energy: -612.255 where: short stacking energy: -272.890 Base-Backbone interact. energy: -1.458 local terms energy: -266.839755 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -845.096784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.096784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.096784 (E_RNA) where: Base-Base interactions energy: -592.020 where: short stacking energy: -253.013 Base-Backbone interact. energy: -1.402 local terms energy: -251.675506 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -81.264 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: 298 Temperature: 1.000000 Total energy: -815.165019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.165019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.165019 (E_RNA) where: Base-Base interactions energy: -557.648 where: short stacking energy: -230.351 Base-Backbone interact. energy: -0.822 local terms energy: -256.695033 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -812.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.997621 (E_RNA) where: Base-Base interactions energy: -555.540 where: short stacking energy: -229.691 Base-Backbone interact. energy: -0.576 local terms energy: -256.881494 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -693.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.662597 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -194.034 Base-Backbone interact. energy: -1.794 local terms energy: -240.438288 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.950160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950160 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -185.390 Base-Backbone interact. energy: -0.957 local terms energy: -204.968068 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -487.207170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.207170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207170 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -147.663 Base-Backbone interact. energy: 2.032 local terms energy: -203.173092 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -366.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.420427 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -109.307 Base-Backbone interact. energy: -1.420 local terms energy: -164.907348 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -346.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.719012 (E_RNA) where: Base-Base interactions energy: -187.837 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.099 local terms energy: -158.782992 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.650251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.650251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.650251 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -62.622 Base-Backbone interact. energy: -1.714 local terms energy: -136.404939 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: 16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -869.360174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.360174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.360174 (E_RNA) where: Base-Base interactions energy: -599.699 where: short stacking energy: -264.332 Base-Backbone interact. energy: -1.322 local terms energy: -268.339612 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -74.933 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -822.307463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.307463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.307463 (E_RNA) where: Base-Base interactions energy: -565.715 where: short stacking energy: -254.930 Base-Backbone interact. energy: -0.736 local terms energy: -255.856829 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -805.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.929896 (E_RNA) where: Base-Base interactions energy: -547.390 where: short stacking energy: -234.322 Base-Backbone interact. energy: -1.266 local terms energy: -257.274107 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -70.751 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -785.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.534150 (E_RNA) where: Base-Base interactions energy: -540.792 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.431 local terms energy: -244.310813 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -717.023350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.023350 (E_RNA) where: Base-Base interactions energy: -481.375 where: short stacking energy: -212.586 Base-Backbone interact. energy: 0.072 local terms energy: -235.720609 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.368145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368145 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -193.354 Base-Backbone interact. energy: -1.378 local terms energy: -206.810091 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -439.173775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.173775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.173775 (E_RNA) where: Base-Base interactions energy: -270.199 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.803 local terms energy: -168.171402 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -326.044722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.044722 (E_RNA) where: Base-Base interactions energy: -190.071 where: short stacking energy: -93.994 Base-Backbone interact. energy: -1.728 local terms energy: -134.245486 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -319.506968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.506968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.506968 (E_RNA) where: Base-Base interactions energy: -176.222 where: short stacking energy: -89.070 Base-Backbone interact. energy: -2.207 local terms energy: -141.078374 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -218.258635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.258635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.258635 (E_RNA) where: Base-Base interactions energy: -80.218 where: short stacking energy: -77.358 Base-Backbone interact. energy: 0.989 local terms energy: -139.029857 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -872.986799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.986799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.986799 (E_RNA) where: Base-Base interactions energy: -592.984 where: short stacking energy: -257.561 Base-Backbone interact. energy: -0.582 local terms energy: -279.420438 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -79.035 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -835.578128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.578128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.578128 (E_RNA) where: Base-Base interactions energy: -576.870 where: short stacking energy: -233.414 Base-Backbone interact. energy: -2.307 local terms energy: -256.401062 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -808.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.984052 (E_RNA) where: Base-Base interactions energy: -562.744 where: short stacking energy: -228.728 Base-Backbone interact. energy: 0.708 local terms energy: -246.947989 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -65.556 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -814.589497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.589497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.589497 (E_RNA) where: Base-Base interactions energy: -574.889 where: short stacking energy: -231.377 Base-Backbone interact. energy: -0.492 local terms energy: -239.208470 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -729.343636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.343636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.343636 (E_RNA) where: Base-Base interactions energy: -497.989 where: short stacking energy: -207.020 Base-Backbone interact. energy: 1.032 local terms energy: -232.386724 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -568.819845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819845 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.353 local terms energy: -216.687629 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -457.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764711 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.202 local terms energy: -191.129256 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -355.306977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.306977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.306977 (E_RNA) where: Base-Base interactions energy: -185.453 where: short stacking energy: -117.693 Base-Backbone interact. energy: 0.426 local terms energy: -170.279067 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -304.592455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.592455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.592455 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -68.171 Base-Backbone interact. energy: 3.082 local terms energy: -152.852609 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: 8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -228.762508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.762508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.762508 (E_RNA) where: Base-Base interactions energy: -73.000 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.531 local terms energy: -155.231482 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: 11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -876.507415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.507415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.507415 (E_RNA) where: Base-Base interactions energy: -594.366 where: short stacking energy: -273.180 Base-Backbone interact. energy: -4.485 local terms energy: -277.656474 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -80.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -869.382484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.382484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.382484 (E_RNA) where: Base-Base interactions energy: -603.898 where: short stacking energy: -260.481 Base-Backbone interact. energy: -1.954 local terms energy: -263.530243 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -74.695 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -825.165358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.165358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.165358 (E_RNA) where: Base-Base interactions energy: -560.691 where: short stacking energy: -234.199 Base-Backbone interact. energy: -1.348 local terms energy: -263.126901 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -795.664034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.664034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.664034 (E_RNA) where: Base-Base interactions energy: -548.299 where: short stacking energy: -227.387 Base-Backbone interact. energy: 2.218 local terms energy: -249.582955 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -702.612501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.612501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.612501 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -210.194 Base-Backbone interact. energy: -2.459 local terms energy: -225.506482 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -585.913735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913735 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -173.073 Base-Backbone interact. energy: -1.355 local terms energy: -215.584041 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -26.107 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -403.640294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.640294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.640294 (E_RNA) where: Base-Base interactions energy: -236.208 where: short stacking energy: -124.764 Base-Backbone interact. energy: -1.796 local terms energy: -165.635484 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -333.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.183436 (E_RNA) where: Base-Base interactions energy: -159.613 where: short stacking energy: -96.325 Base-Backbone interact. energy: 0.005 local terms energy: -173.575104 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -18.900 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -333.864791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.864791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864791 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.288 local terms energy: -168.104588 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -213.183318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183318 (E_RNA) where: Base-Base interactions energy: -94.053 where: short stacking energy: -55.789 Base-Backbone interact. energy: 1.344 local terms energy: -120.474251 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: 6.555 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -881.400639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.400639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.400639 (E_RNA) where: Base-Base interactions energy: -601.653 where: short stacking energy: -260.403 Base-Backbone interact. energy: 0.288 local terms energy: -280.036021 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -80.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -856.817661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.817661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.817661 (E_RNA) where: Base-Base interactions energy: -587.366 where: short stacking energy: -246.946 Base-Backbone interact. energy: -1.277 local terms energy: -268.174707 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -818.897881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.897881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.897881 (E_RNA) where: Base-Base interactions energy: -540.899 where: short stacking energy: -238.125 Base-Backbone interact. energy: -1.516 local terms energy: -276.483341 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -805.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.279018 (E_RNA) where: Base-Base interactions energy: -542.126 where: short stacking energy: -236.675 Base-Backbone interact. energy: -2.200 local terms energy: -260.953064 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -714.146632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.146632 (E_RNA) where: Base-Base interactions energy: -491.003 where: short stacking energy: -204.175 Base-Backbone interact. energy: -1.999 local terms energy: -221.144126 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -59.798 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -538.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.297310 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.927 local terms energy: -199.319246 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -47.091 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -392.415598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.415598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415598 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -124.193 Base-Backbone interact. energy: -1.589 local terms energy: -198.779950 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -15.295 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: 302 Temperature: 1.250000 Total energy: -348.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.637568 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.492 local terms energy: -163.679628 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -14.341 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -321.642211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.642211 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.584 local terms energy: -141.020566 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -10.648 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -205.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.602922 (E_RNA) where: Base-Base interactions energy: -75.766 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.585 local terms energy: -129.251401 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -872.499110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.499110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.499110 (E_RNA) where: Base-Base interactions energy: -597.064 where: short stacking energy: -264.423 Base-Backbone interact. energy: -0.804 local terms energy: -274.630991 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -871.392144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.392144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.392144 (E_RNA) where: Base-Base interactions energy: -595.944 where: short stacking energy: -249.909 Base-Backbone interact. energy: -2.316 local terms energy: -273.131175 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -818.340860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.340860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.340860 (E_RNA) where: Base-Base interactions energy: -570.928 where: short stacking energy: -245.314 Base-Backbone interact. energy: -2.391 local terms energy: -245.021594 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -72.159 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -795.392242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.392242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.392242 (E_RNA) where: Base-Base interactions energy: -548.192 where: short stacking energy: -229.742 Base-Backbone interact. energy: 0.150 local terms energy: -247.349935 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -73.087 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -712.029049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.029049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029049 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -209.774 Base-Backbone interact. energy: 1.248 local terms energy: -231.228371 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -496.552433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552433 (E_RNA) where: Base-Base interactions energy: -317.400 where: short stacking energy: -150.599 Base-Backbone interact. energy: 1.631 local terms energy: -180.783202 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -30.908 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -396.501840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.501840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.501840 (E_RNA) where: Base-Base interactions energy: -208.800 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.664 local terms energy: -187.038307 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -375.137986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137986 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -128.760 Base-Backbone interact. energy: -2.095 local terms energy: -167.399058 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -328.775702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775702 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -92.503 Base-Backbone interact. energy: 0.167 local terms energy: -159.310085 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -244.008310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.008310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.008310 (E_RNA) where: Base-Base interactions energy: -103.414 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.944 local terms energy: -139.650777 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -0.708 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -880.888309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.888309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.888309 (E_RNA) where: Base-Base interactions energy: -602.490 where: short stacking energy: -263.703 Base-Backbone interact. energy: 2.687 local terms energy: -281.085450 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -79.499 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: 304 Temperature: 0.950000 Total energy: -851.533821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.533821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.533821 (E_RNA) where: Base-Base interactions energy: -581.381 where: short stacking energy: -246.161 Base-Backbone interact. energy: -1.772 local terms energy: -268.380747 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -71.297 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: 304 Temperature: 1.000000 Total energy: -832.475398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.475398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.475398 (E_RNA) where: Base-Base interactions energy: -573.375 where: short stacking energy: -241.267 Base-Backbone interact. energy: 2.001 local terms energy: -261.101614 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -776.105732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.105732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.105732 (E_RNA) where: Base-Base interactions energy: -546.859 where: short stacking energy: -219.306 Base-Backbone interact. energy: 0.117 local terms energy: -229.363863 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -712.173052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.173052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.173052 (E_RNA) where: Base-Base interactions energy: -494.807 where: short stacking energy: -219.468 Base-Backbone interact. energy: 2.350 local terms energy: -219.715402 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -509.728499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.728499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.728499 (E_RNA) where: Base-Base interactions energy: -298.914 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.848 local terms energy: -209.966353 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -400.797412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.797412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.797412 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -136.721 Base-Backbone interact. energy: 1.003 local terms energy: -192.951625 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -404.978527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.978527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.978527 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.859 local terms energy: -159.245929 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -353.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.217757 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -99.968 Base-Backbone interact. energy: -0.497 local terms energy: -168.009653 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -210.651633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.651633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.651633 (E_RNA) where: Base-Base interactions energy: -69.328 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.605 local terms energy: -140.718590 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -858.439725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.439725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.439725 (E_RNA) where: Base-Base interactions energy: -602.820 where: short stacking energy: -272.120 Base-Backbone interact. energy: 0.109 local terms energy: -255.728557 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -845.121648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.121648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.121648 (E_RNA) where: Base-Base interactions energy: -586.884 where: short stacking energy: -244.038 Base-Backbone interact. energy: -1.705 local terms energy: -256.532395 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -847.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.233277 (E_RNA) where: Base-Base interactions energy: -583.394 where: short stacking energy: -249.809 Base-Backbone interact. energy: -1.552 local terms energy: -262.287729 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -769.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.715617 (E_RNA) where: Base-Base interactions energy: -537.657 where: short stacking energy: -225.096 Base-Backbone interact. energy: -0.811 local terms energy: -231.247800 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -689.425914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.425914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.425914 (E_RNA) where: Base-Base interactions energy: -476.051 where: short stacking energy: -195.350 Base-Backbone interact. energy: -1.806 local terms energy: -211.569300 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -25.083 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -525.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326870 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.312 local terms energy: -201.992560 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -34.425 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -409.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.178644 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -130.663 Base-Backbone interact. energy: 0.272 local terms energy: -167.172447 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -422.141685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.141685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.141685 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.496 local terms energy: -173.965264 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -351.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427716 (E_RNA) where: Base-Base interactions energy: -194.145 where: short stacking energy: -91.578 Base-Backbone interact. energy: -3.039 local terms energy: -154.244214 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -1.179 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -217.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.682981 (E_RNA) where: Base-Base interactions energy: -78.987 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.975 local terms energy: -137.720744 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: 3.691 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -867.332603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.332603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.332603 (E_RNA) where: Base-Base interactions energy: -594.312 where: short stacking energy: -244.338 Base-Backbone interact. energy: -1.293 local terms energy: -271.727590 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -850.179891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.179891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.179891 (E_RNA) where: Base-Base interactions energy: -586.860 where: short stacking energy: -256.652 Base-Backbone interact. energy: -0.718 local terms energy: -262.601920 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -790.288694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.288694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.288694 (E_RNA) where: Base-Base interactions energy: -538.766 where: short stacking energy: -220.066 Base-Backbone interact. energy: -1.671 local terms energy: -249.851351 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -61.484 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -794.941628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.941628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.941628 (E_RNA) where: Base-Base interactions energy: -545.413 where: short stacking energy: -225.692 Base-Backbone interact. energy: 0.271 local terms energy: -249.799835 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -688.758752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.758752 (E_RNA) where: Base-Base interactions energy: -455.915 where: short stacking energy: -193.262 Base-Backbone interact. energy: -0.662 local terms energy: -232.181628 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -539.219232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219232 (E_RNA) where: Base-Base interactions energy: -334.016 where: short stacking energy: -174.834 Base-Backbone interact. energy: -1.967 local terms energy: -203.237050 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -500.302353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302353 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -153.961 Base-Backbone interact. energy: 0.643 local terms energy: -187.071004 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -33.913 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -399.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.789536 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -132.615 Base-Backbone interact. energy: -1.955 local terms energy: -168.637259 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -231.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.008424 (E_RNA) where: Base-Base interactions energy: -88.726 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.117 local terms energy: -142.165510 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -347.671147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671147 (E_RNA) where: Base-Base interactions energy: -195.946 where: short stacking energy: -108.353 Base-Backbone interact. energy: 0.619 local terms energy: -152.344359 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -860.520525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.520525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.520525 (E_RNA) where: Base-Base interactions energy: -596.241 where: short stacking energy: -247.944 Base-Backbone interact. energy: -2.200 local terms energy: -262.080222 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -72.804 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -848.689937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.689937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.689937 (E_RNA) where: Base-Base interactions energy: -573.641 where: short stacking energy: -245.685 Base-Backbone interact. energy: 0.461 local terms energy: -275.510387 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -803.256779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.256779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.256779 (E_RNA) where: Base-Base interactions energy: -553.820 where: short stacking energy: -246.029 Base-Backbone interact. energy: -0.756 local terms energy: -248.680697 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -814.294003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.294003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.294003 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -237.939 Base-Backbone interact. energy: -2.532 local terms energy: -236.994330 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -68.128 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -703.253672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.253672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.253672 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -204.967 Base-Backbone interact. energy: 0.174 local terms energy: -221.696065 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -26.543 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -525.219306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.219306 (E_RNA) where: Base-Base interactions energy: -326.322 where: short stacking energy: -156.946 Base-Backbone interact. energy: 0.372 local terms energy: -199.269282 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -523.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108060 (E_RNA) where: Base-Base interactions energy: -331.309 where: short stacking energy: -153.107 Base-Backbone interact. energy: 0.675 local terms energy: -192.474653 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -438.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.534028 (E_RNA) where: Base-Base interactions energy: -237.630 where: short stacking energy: -123.594 Base-Backbone interact. energy: -1.617 local terms energy: -199.287491 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -25.126 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -243.241357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.241357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241357 (E_RNA) where: Base-Base interactions energy: -95.027 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.406 local terms energy: -147.808749 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -2.488 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -313.213597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.213597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.213597 (E_RNA) where: Base-Base interactions energy: -154.460 where: short stacking energy: -73.208 Base-Backbone interact. energy: -1.817 local terms energy: -156.936617 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -870.896657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.896657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.896657 (E_RNA) where: Base-Base interactions energy: -599.394 where: short stacking energy: -243.055 Base-Backbone interact. energy: -2.496 local terms energy: -269.005772 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -74.975 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -851.978635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.978635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.978635 (E_RNA) where: Base-Base interactions energy: -585.055 where: short stacking energy: -254.920 Base-Backbone interact. energy: -1.061 local terms energy: -265.862621 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -831.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.682783 (E_RNA) where: Base-Base interactions energy: -577.289 where: short stacking energy: -235.998 Base-Backbone interact. energy: -0.792 local terms energy: -253.602106 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -760.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.447030 (E_RNA) where: Base-Base interactions energy: -525.901 where: short stacking energy: -217.191 Base-Backbone interact. energy: -0.571 local terms energy: -233.975276 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -60.931 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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -710.759388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.759388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.759388 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -191.661 Base-Backbone interact. energy: 0.366 local terms energy: -242.766534 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -63.739 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -533.368498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368498 (E_RNA) where: Base-Base interactions energy: -332.625 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.610 local terms energy: -200.132780 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -503.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377707 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -143.243 Base-Backbone interact. energy: 1.603 local terms energy: -191.709216 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -28.579 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -411.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.578111 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -106.729 Base-Backbone interact. energy: -1.269 local terms energy: -162.158044 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -303.569083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.569083 (E_RNA) where: Base-Base interactions energy: -156.493 where: short stacking energy: -87.992 Base-Backbone interact. energy: 0.325 local terms energy: -147.401079 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -215.308419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.308419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.308419 (E_RNA) where: Base-Base interactions energy: -73.423 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.570 local terms energy: -141.314547 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: 7.474 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -858.760701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.760701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.760701 (E_RNA) where: Base-Base interactions energy: -586.938 where: short stacking energy: -250.558 Base-Backbone interact. energy: -1.851 local terms energy: -269.971460 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -846.327160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.327160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.327160 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -265.891 Base-Backbone interact. energy: -2.354 local terms energy: -264.385675 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -75.715 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -825.665496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.665496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.665496 (E_RNA) where: Base-Base interactions energy: -561.236 where: short stacking energy: -252.527 Base-Backbone interact. energy: -1.774 local terms energy: -262.655527 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -776.376725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.376725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.376725 (E_RNA) where: Base-Base interactions energy: -523.117 where: short stacking energy: -227.811 Base-Backbone interact. energy: -1.075 local terms energy: -252.185122 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -702.729167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.729167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.729167 (E_RNA) where: Base-Base interactions energy: -471.975 where: short stacking energy: -198.220 Base-Backbone interact. energy: -2.936 local terms energy: -227.817586 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -36.851 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -505.770442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.770442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.770442 (E_RNA) where: Base-Base interactions energy: -317.417 where: short stacking energy: -152.044 Base-Backbone interact. energy: -1.463 local terms energy: -186.890437 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -486.407003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407003 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -146.908 Base-Backbone interact. energy: -2.683 local terms energy: -206.804543 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -41.638 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -444.977363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.977363 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.092 local terms energy: -186.358167 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -20.405 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -297.046700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046700 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -85.385 Base-Backbone interact. energy: -2.762 local terms energy: -149.703301 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -216.219416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.219416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.219416 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -70.528 Base-Backbone interact. energy: -0.484 local terms energy: -125.290777 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -853.897480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.897480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.897480 (E_RNA) where: Base-Base interactions energy: -597.625 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.935 local terms energy: -255.338054 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -853.017573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.017573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.017573 (E_RNA) where: Base-Base interactions energy: -592.587 where: short stacking energy: -251.779 Base-Backbone interact. energy: -0.774 local terms energy: -259.656748 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -73.255 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -821.214448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.214448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.214448 (E_RNA) where: Base-Base interactions energy: -568.119 where: short stacking energy: -237.175 Base-Backbone interact. energy: -1.727 local terms energy: -251.368739 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -68.857 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -788.988092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.988092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.988092 (E_RNA) where: Base-Base interactions energy: -539.376 where: short stacking energy: -232.551 Base-Backbone interact. energy: 1.502 local terms energy: -251.113895 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -729.004625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.004625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.004625 (E_RNA) where: Base-Base interactions energy: -493.969 where: short stacking energy: -220.917 Base-Backbone interact. energy: -1.563 local terms energy: -233.473302 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -510.706798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706798 (E_RNA) where: Base-Base interactions energy: -320.251 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.374 local terms energy: -190.081435 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -491.874188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.874188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.874188 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -145.984 Base-Backbone interact. energy: -1.041 local terms energy: -207.754955 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -38.293 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -391.047366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047366 (E_RNA) where: Base-Base interactions energy: -228.056 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.129 local terms energy: -162.862549 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -15.029 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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -291.556489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.556489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.556489 (E_RNA) where: Base-Base interactions energy: -151.428 where: short stacking energy: -80.313 Base-Backbone interact. energy: 3.204 local terms energy: -143.332105 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -224.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.284005 (E_RNA) where: Base-Base interactions energy: -76.635 where: short stacking energy: -61.557 Base-Backbone interact. energy: 2.465 local terms energy: -150.114439 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: 4.724 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -874.764776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.764776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.764776 (E_RNA) where: Base-Base interactions energy: -610.747 where: short stacking energy: -260.012 Base-Backbone interact. energy: -2.212 local terms energy: -261.805781 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -867.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.153303 (E_RNA) where: Base-Base interactions energy: -599.754 where: short stacking energy: -260.742 Base-Backbone interact. energy: -1.985 local terms energy: -265.414032 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -841.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.217757 (E_RNA) where: Base-Base interactions energy: -571.422 where: short stacking energy: -248.922 Base-Backbone interact. energy: -1.155 local terms energy: -268.640449 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -795.605723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.605723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.605723 (E_RNA) where: Base-Base interactions energy: -552.682 where: short stacking energy: -223.553 Base-Backbone interact. energy: -4.357 local terms energy: -238.565803 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -722.420351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.420351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.420351 (E_RNA) where: Base-Base interactions energy: -495.723 where: short stacking energy: -204.071 Base-Backbone interact. energy: 0.602 local terms energy: -227.298890 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -58.118 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -507.783021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783021 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -157.104 Base-Backbone interact. energy: -1.637 local terms energy: -197.165219 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -484.922276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.922276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922276 (E_RNA) where: Base-Base interactions energy: -283.291 where: short stacking energy: -151.757 Base-Backbone interact. energy: 3.820 local terms energy: -205.451450 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -399.859294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.859294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.859294 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.292 local terms energy: -142.095002 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -298.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.906640 (E_RNA) where: Base-Base interactions energy: -155.185 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.969 local terms energy: -142.752546 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: 7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -217.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101533 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -56.147 Base-Backbone interact. energy: -1.802 local terms energy: -159.153123 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -4.768 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -880.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.324039 (E_RNA) where: Base-Base interactions energy: -616.872 where: short stacking energy: -259.801 Base-Backbone interact. energy: -1.249 local terms energy: -262.203086 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -868.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.590994 (E_RNA) where: Base-Base interactions energy: -616.673 where: short stacking energy: -264.396 Base-Backbone interact. energy: -1.751 local terms energy: -250.166304 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -817.059833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.059833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.059833 (E_RNA) where: Base-Base interactions energy: -562.369 where: short stacking energy: -236.829 Base-Backbone interact. energy: -1.339 local terms energy: -253.351834 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -68.977 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -796.331360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.331360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.331360 (E_RNA) where: Base-Base interactions energy: -547.754 where: short stacking energy: -234.104 Base-Backbone interact. energy: -0.842 local terms energy: -247.736085 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -740.075977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.075977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.075977 (E_RNA) where: Base-Base interactions energy: -512.925 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.433 local terms energy: -226.717740 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -524.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731720 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -154.679 Base-Backbone interact. energy: -1.598 local terms energy: -204.506944 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -491.976961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.976961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976961 (E_RNA) where: Base-Base interactions energy: -296.583 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.978 local terms energy: -194.416037 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -432.554766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.554766 (E_RNA) where: Base-Base interactions energy: -258.130 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.971 local terms energy: -173.454038 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -334.802864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802864 (E_RNA) where: Base-Base interactions energy: -181.700 where: short stacking energy: -91.961 Base-Backbone interact. energy: -2.631 local terms energy: -150.472170 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -215.837150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.837150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.837150 (E_RNA) where: Base-Base interactions energy: -79.246 where: short stacking energy: -67.899 Base-Backbone interact. energy: 3.600 local terms energy: -140.191302 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: 4.931 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -875.121164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.121164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.121164 (E_RNA) where: Base-Base interactions energy: -598.596 where: short stacking energy: -257.077 Base-Backbone interact. energy: -1.098 local terms energy: -275.426944 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -74.207 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -863.989057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.989057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.989057 (E_RNA) where: Base-Base interactions energy: -591.936 where: short stacking energy: -249.420 Base-Backbone interact. energy: -2.288 local terms energy: -269.764891 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -72.994 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -820.037615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.037615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.037615 (E_RNA) where: Base-Base interactions energy: -556.312 where: short stacking energy: -255.485 Base-Backbone interact. energy: -0.154 local terms energy: -263.571676 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -793.885292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.885292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.885292 (E_RNA) where: Base-Base interactions energy: -554.885 where: short stacking energy: -244.205 Base-Backbone interact. energy: -1.171 local terms energy: -237.828752 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -725.702548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.702548 (E_RNA) where: Base-Base interactions energy: -493.569 where: short stacking energy: -195.219 Base-Backbone interact. energy: 0.627 local terms energy: -232.760581 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -55.288 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -582.127328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127328 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -168.365 Base-Backbone interact. energy: 0.049 local terms energy: -208.160062 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -495.276964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276964 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.482 local terms energy: -174.861509 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -387.617821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.617821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617821 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.185 local terms energy: -162.689542 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -352.401571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.401571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401571 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -86.876 Base-Backbone interact. energy: -1.392 local terms energy: -148.644765 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -233.107607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.107607 (E_RNA) where: Base-Base interactions energy: -87.616 where: short stacking energy: -77.852 Base-Backbone interact. energy: -1.932 local terms energy: -143.559769 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -5.059 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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -891.668372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.668372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.668372 (E_RNA) where: Base-Base interactions energy: -624.692 where: short stacking energy: -260.320 Base-Backbone interact. energy: -1.065 local terms energy: -265.911675 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -856.678087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.678087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.678087 (E_RNA) where: Base-Base interactions energy: -605.609 where: short stacking energy: -239.246 Base-Backbone interact. energy: -2.943 local terms energy: -248.126402 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -849.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.071778 (E_RNA) where: Base-Base interactions energy: -579.904 where: short stacking energy: -257.328 Base-Backbone interact. energy: -1.808 local terms energy: -267.359218 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -800.878682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.878682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.878682 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -235.962 Base-Backbone interact. energy: -2.338 local terms energy: -248.058645 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -73.719 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -696.491027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.491027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.491027 (E_RNA) where: Base-Base interactions energy: -470.159 where: short stacking energy: -185.364 Base-Backbone interact. energy: -3.636 local terms energy: -222.696971 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.986479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986479 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -172.112 Base-Backbone interact. energy: -1.736 local terms energy: -205.955240 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -495.797632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.797632 (E_RNA) where: Base-Base interactions energy: -313.609 where: short stacking energy: -151.505 Base-Backbone interact. energy: -1.216 local terms energy: -180.973105 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -43.894 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -400.610346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.610346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.610346 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -88.386 Base-Backbone interact. energy: -1.670 local terms energy: -164.127642 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -8.771 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -345.505453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505453 (E_RNA) where: Base-Base interactions energy: -189.366 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.696 local terms energy: -155.443032 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -209.149070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.149070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.149070 (E_RNA) where: Base-Base interactions energy: -76.441 where: short stacking energy: -67.948 Base-Backbone interact. energy: 2.416 local terms energy: -135.123327 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -6.481 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -887.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.748474 (E_RNA) where: Base-Base interactions energy: -614.840 where: short stacking energy: -256.456 Base-Backbone interact. energy: -0.491 local terms energy: -272.417446 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -77.784 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -841.539642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.539642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.539642 (E_RNA) where: Base-Base interactions energy: -571.399 where: short stacking energy: -241.246 Base-Backbone interact. energy: -1.942 local terms energy: -268.198550 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -834.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.858336 (E_RNA) where: Base-Base interactions energy: -570.588 where: short stacking energy: -249.317 Base-Backbone interact. energy: -3.162 local terms energy: -261.108606 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -73.525 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -796.267491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.267491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.267491 (E_RNA) where: Base-Base interactions energy: -546.670 where: short stacking energy: -235.807 Base-Backbone interact. energy: -1.126 local terms energy: -248.472042 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -682.777733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.777733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.777733 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -199.924 Base-Backbone interact. energy: 0.259 local terms energy: -224.934136 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -48.116 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.160283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160283 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -169.801 Base-Backbone interact. energy: 0.905 local terms energy: -187.839504 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -457.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.557347 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -136.905 Base-Backbone interact. energy: -1.162 local terms energy: -186.730582 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -330.712530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.712530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.712530 (E_RNA) where: Base-Base interactions energy: -183.043 where: short stacking energy: -98.903 Base-Backbone interact. energy: 2.057 local terms energy: -149.726666 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -366.399781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399781 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -113.560 Base-Backbone interact. energy: 0.066 local terms energy: -158.015120 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -239.045092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045092 (E_RNA) where: Base-Base interactions energy: -83.827 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.665 local terms energy: -154.553268 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -866.465717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.465717 (E_RNA) where: Base-Base interactions energy: -596.936 where: short stacking energy: -245.668 Base-Backbone interact. energy: -2.165 local terms energy: -267.364670 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -870.749789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.749789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.749789 (E_RNA) where: Base-Base interactions energy: -613.469 where: short stacking energy: -259.840 Base-Backbone interact. energy: -1.286 local terms energy: -255.995023 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -807.426643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.426643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.426643 (E_RNA) where: Base-Base interactions energy: -564.177 where: short stacking energy: -220.368 Base-Backbone interact. energy: -0.466 local terms energy: -242.784448 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -68.894 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -800.630436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.630436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.630436 (E_RNA) where: Base-Base interactions energy: -556.537 where: short stacking energy: -238.493 Base-Backbone interact. energy: -0.239 local terms energy: -243.853872 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -67.921 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -724.159483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.159483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159483 (E_RNA) where: Base-Base interactions energy: -493.202 where: short stacking energy: -207.224 Base-Backbone interact. energy: -1.258 local terms energy: -229.699392 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -559.791785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791785 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -165.276 Base-Backbone interact. energy: 1.060 local terms energy: -208.339727 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -42.520 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -463.409629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409629 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -152.364 Base-Backbone interact. energy: -1.127 local terms energy: -175.515461 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -343.053341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.053341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053341 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -99.240 Base-Backbone interact. energy: -1.723 local terms energy: -155.675804 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -233.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.932262 (E_RNA) where: Base-Base interactions energy: -87.983 where: short stacking energy: -62.990 Base-Backbone interact. energy: 1.709 local terms energy: -147.658498 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: 4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -285.747701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.747701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.747701 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.789 local terms energy: -141.942185 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -863.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.529847 (E_RNA) where: Base-Base interactions energy: -602.223 where: short stacking energy: -261.938 Base-Backbone interact. energy: -2.550 local terms energy: -258.757057 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -70.925 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -834.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.599461 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -256.577 Base-Backbone interact. energy: 1.218 local terms energy: -264.237043 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -811.254827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.254827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.254827 (E_RNA) where: Base-Base interactions energy: -559.097 where: short stacking energy: -236.797 Base-Backbone interact. energy: -1.924 local terms energy: -250.233997 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -784.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.431379 (E_RNA) where: Base-Base interactions energy: -537.618 where: short stacking energy: -237.761 Base-Backbone interact. energy: -1.094 local terms energy: -245.719445 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -66.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -730.225263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.225263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.225263 (E_RNA) where: Base-Base interactions energy: -496.276 where: short stacking energy: -212.218 Base-Backbone interact. energy: -1.221 local terms energy: -232.728081 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -62.151 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -598.593512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593512 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.630 local terms energy: -213.584551 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -31.399 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -467.494808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494808 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -124.146 Base-Backbone interact. energy: -2.081 local terms energy: -204.654810 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -234.452149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.452149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452149 (E_RNA) where: Base-Base interactions energy: -103.881 where: short stacking energy: -58.302 Base-Backbone interact. energy: 2.447 local terms energy: -133.018885 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: 1.292 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -347.073088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.073088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.073088 (E_RNA) where: Base-Base interactions energy: -190.466 where: short stacking energy: -117.041 Base-Backbone interact. energy: -1.089 local terms energy: -155.517750 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -9.386 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -292.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.101750 (E_RNA) where: Base-Base interactions energy: -166.281 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.391 local terms energy: -125.429717 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -859.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.200518 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -251.276 Base-Backbone interact. energy: -2.546 local terms energy: -262.976522 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -70.694 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -827.472216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.472216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.472216 (E_RNA) where: Base-Base interactions energy: -563.348 where: short stacking energy: -259.155 Base-Backbone interact. energy: -0.735 local terms energy: -263.389414 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -809.681696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.681696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.681696 (E_RNA) where: Base-Base interactions energy: -559.887 where: short stacking energy: -229.025 Base-Backbone interact. energy: -1.153 local terms energy: -248.641734 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -69.372 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -788.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.112889 (E_RNA) where: Base-Base interactions energy: -548.611 where: short stacking energy: -237.902 Base-Backbone interact. energy: -0.743 local terms energy: -238.758244 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -734.367600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.367600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.367600 (E_RNA) where: Base-Base interactions energy: -521.101 where: short stacking energy: -218.057 Base-Backbone interact. energy: 2.604 local terms energy: -215.871040 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -596.515844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515844 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -175.225 Base-Backbone interact. energy: -1.056 local terms energy: -217.871427 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -475.487835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.487835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487835 (E_RNA) where: Base-Base interactions energy: -280.532 where: short stacking energy: -144.602 Base-Backbone interact. energy: -1.933 local terms energy: -193.023305 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -295.638406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.638406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638406 (E_RNA) where: Base-Base interactions energy: -135.680 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.871 local terms energy: -159.087715 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -6.676 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -334.417279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.417279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.417279 (E_RNA) where: Base-Base interactions energy: -158.999 where: short stacking energy: -91.320 Base-Backbone interact. energy: 0.911 local terms energy: -176.329110 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -16.646 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -303.794910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.794910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.794910 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -103.247 Base-Backbone interact. energy: -2.058 local terms energy: -129.454372 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -13.509 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -862.603082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.603082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.603082 (E_RNA) where: Base-Base interactions energy: -584.983 where: short stacking energy: -243.101 Base-Backbone interact. energy: -0.722 local terms energy: -276.897440 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -822.885049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.885049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.885049 (E_RNA) where: Base-Base interactions energy: -572.920 where: short stacking energy: -255.224 Base-Backbone interact. energy: -0.282 local terms energy: -249.683196 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -73.831 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: 319 Temperature: 1.000000 Total energy: -805.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.314984 (E_RNA) where: Base-Base interactions energy: -539.526 where: short stacking energy: -226.538 Base-Backbone interact. energy: -1.224 local terms energy: -264.564843 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -60.412 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -65.959 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -782.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.834205 (E_RNA) where: Base-Base interactions energy: -537.606 where: short stacking energy: -218.718 Base-Backbone interact. energy: -1.963 local terms energy: -243.265246 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -727.953535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.953535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.953535 (E_RNA) where: Base-Base interactions energy: -492.603 where: short stacking energy: -202.299 Base-Backbone interact. energy: -2.080 local terms energy: -233.270781 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -585.703689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703689 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -160.756 Base-Backbone interact. energy: -1.144 local terms energy: -214.510668 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -30.990 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -496.567686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.567686 (E_RNA) where: Base-Base interactions energy: -311.940 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.065 local terms energy: -184.562847 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -331.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.759485 (E_RNA) where: Base-Base interactions energy: -154.056 where: short stacking energy: -86.507 Base-Backbone interact. energy: -1.331 local terms energy: -176.372116 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -297.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.364071 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.937 local terms energy: -143.034722 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -302.391595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.391595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.391595 (E_RNA) where: Base-Base interactions energy: -156.830 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.881 local terms energy: -144.680550 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -25.471 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -891.634091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.634091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.634091 (E_RNA) where: Base-Base interactions energy: -613.687 where: short stacking energy: -253.181 Base-Backbone interact. energy: -1.430 local terms energy: -276.517703 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -844.333038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.333038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.333038 (E_RNA) where: Base-Base interactions energy: -581.355 where: short stacking energy: -257.738 Base-Backbone interact. energy: -1.253 local terms energy: -261.725999 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -806.090152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.090152 (E_RNA) where: Base-Base interactions energy: -570.836 where: short stacking energy: -238.302 Base-Backbone interact. energy: -1.691 local terms energy: -233.563905 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -805.066238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.066238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.066238 (E_RNA) where: Base-Base interactions energy: -560.651 where: short stacking energy: -225.640 Base-Backbone interact. energy: -3.260 local terms energy: -241.156091 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -72.486 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -740.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.380962 (E_RNA) where: Base-Base interactions energy: -509.878 where: short stacking energy: -205.270 Base-Backbone interact. energy: -1.755 local terms energy: -228.747795 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -582.909590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909590 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -163.841 Base-Backbone interact. energy: 0.322 local terms energy: -212.721055 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -542.326964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326964 (E_RNA) where: Base-Base interactions energy: -354.155 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.265 local terms energy: -187.906290 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -377.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597595 (E_RNA) where: Base-Base interactions energy: -187.302 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.157 local terms energy: -190.138155 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -333.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017896 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -101.907 Base-Backbone interact. energy: -1.225 local terms energy: -152.844084 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -224.049901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.049901 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -63.876 Base-Backbone interact. energy: -1.165 local terms energy: -159.494670 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -5.388 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -895.151308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.151308 (E_RNA) where: Base-Base interactions energy: -629.101 where: short stacking energy: -253.283 Base-Backbone interact. energy: -2.360 local terms energy: -263.689858 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -72.117 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -855.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.539870 (E_RNA) where: Base-Base interactions energy: -579.853 where: short stacking energy: -257.544 Base-Backbone interact. energy: -2.041 local terms energy: -273.645760 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -80.021 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -820.646951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.646951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.646951 (E_RNA) where: Base-Base interactions energy: -567.464 where: short stacking energy: -243.279 Base-Backbone interact. energy: -0.335 local terms energy: -252.847928 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -74.572 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -809.219337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.219337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.219337 (E_RNA) where: Base-Base interactions energy: -568.260 where: short stacking energy: -253.721 Base-Backbone interact. energy: -2.492 local terms energy: -238.467886 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -743.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.335171 (E_RNA) where: Base-Base interactions energy: -503.635 where: short stacking energy: -211.956 Base-Backbone interact. energy: -1.741 local terms energy: -237.959347 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -67.396 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: 321 Temperature: 1.150000 Total energy: -538.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605873 (E_RNA) where: Base-Base interactions energy: -338.584 where: short stacking energy: -167.523 Base-Backbone interact. energy: -1.335 local terms energy: -198.686640 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -40.547 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -534.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361758 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -145.760 Base-Backbone interact. energy: 0.994 local terms energy: -190.765194 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -365.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095287 (E_RNA) where: Base-Base interactions energy: -187.406 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.870 local terms energy: -176.819220 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -18.585 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -318.162433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162433 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -98.978 Base-Backbone interact. energy: -1.268 local terms energy: -149.961776 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -213.777044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777044 (E_RNA) where: Base-Base interactions energy: -92.733 where: short stacking energy: -75.063 Base-Backbone interact. energy: 0.309 local terms energy: -121.352668 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -877.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.190297 (E_RNA) where: Base-Base interactions energy: -607.020 where: short stacking energy: -257.883 Base-Backbone interact. energy: 0.203 local terms energy: -270.373378 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -853.826702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.826702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.826702 (E_RNA) where: Base-Base interactions energy: -582.389 where: short stacking energy: -259.636 Base-Backbone interact. energy: -0.641 local terms energy: -270.796410 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -819.306577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.306577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.306577 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -234.390 Base-Backbone interact. energy: -1.664 local terms energy: -247.009921 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -803.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.712314 (E_RNA) where: Base-Base interactions energy: -552.314 where: short stacking energy: -227.210 Base-Backbone interact. energy: -3.797 local terms energy: -247.601368 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -744.853229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.853229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.853229 (E_RNA) where: Base-Base interactions energy: -506.764 where: short stacking energy: -204.233 Base-Backbone interact. energy: -1.317 local terms energy: -236.771416 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -63.055 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -495.175782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175782 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -147.999 Base-Backbone interact. energy: -1.078 local terms energy: -197.301198 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -31.623 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -383.954549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954549 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.558 local terms energy: -189.603401 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -502.894159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.894159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894159 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.719 local terms energy: -183.182062 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -314.113310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.113310 (E_RNA) where: Base-Base interactions energy: -172.799 where: short stacking energy: -103.413 Base-Backbone interact. energy: 1.071 local terms energy: -142.385223 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -10.275 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -232.571216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.571216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.571216 (E_RNA) where: Base-Base interactions energy: -94.204 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.460 local terms energy: -137.906713 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -895.926777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.926777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.926777 (E_RNA) where: Base-Base interactions energy: -621.707 where: short stacking energy: -266.538 Base-Backbone interact. energy: -0.985 local terms energy: -273.234879 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -76.966 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -854.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.087789 (E_RNA) where: Base-Base interactions energy: -590.331 where: short stacking energy: -251.072 Base-Backbone interact. energy: -0.251 local terms energy: -263.505784 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -823.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.744280 (E_RNA) where: Base-Base interactions energy: -573.689 where: short stacking energy: -247.992 Base-Backbone interact. energy: -1.488 local terms energy: -248.567009 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -71.722 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -783.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.547409 (E_RNA) where: Base-Base interactions energy: -542.287 where: short stacking energy: -236.181 Base-Backbone interact. energy: -4.087 local terms energy: -237.173227 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -67.736 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -743.497734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.497734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.497734 (E_RNA) where: Base-Base interactions energy: -504.332 where: short stacking energy: -224.676 Base-Backbone interact. energy: -1.333 local terms energy: -237.832528 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -509.358859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.358859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.358859 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.701 local terms energy: -208.103555 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -410.686214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.686214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.686214 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -123.614 Base-Backbone interact. energy: 0.858 local terms energy: -190.120251 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -439.813649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.813649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.813649 (E_RNA) where: Base-Base interactions energy: -266.988 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.094 local terms energy: -172.731912 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -336.527288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.527288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.527288 (E_RNA) where: Base-Base interactions energy: -192.000 where: short stacking energy: -95.449 Base-Backbone interact. energy: 0.608 local terms energy: -145.134757 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -11.945 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -202.931199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.931199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.931199 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -64.873 Base-Backbone interact. energy: 0.734 local terms energy: -137.125100 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: 5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -883.765821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.765821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.765821 (E_RNA) where: Base-Base interactions energy: -615.964 where: short stacking energy: -259.758 Base-Backbone interact. energy: -1.529 local terms energy: -266.272290 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -79.471 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -856.570309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.570309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.570309 (E_RNA) where: Base-Base interactions energy: -590.566 where: short stacking energy: -264.865 Base-Backbone interact. energy: -1.337 local terms energy: -264.666657 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -808.747516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.747516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.747516 (E_RNA) where: Base-Base interactions energy: -557.355 where: short stacking energy: -238.929 Base-Backbone interact. energy: -2.019 local terms energy: -249.373487 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -70.780 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -793.988957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.988957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.988957 (E_RNA) where: Base-Base interactions energy: -561.889 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.888 local terms energy: -231.211984 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -754.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.495973 (E_RNA) where: Base-Base interactions energy: -508.621 where: short stacking energy: -220.281 Base-Backbone interact. energy: -1.352 local terms energy: -244.522318 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -61.150 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -520.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.366164 (E_RNA) where: Base-Base interactions energy: -313.158 where: short stacking energy: -167.909 Base-Backbone interact. energy: -1.264 local terms energy: -205.943954 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -452.171916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.171916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.171916 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.923 local terms energy: -179.860763 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -31.434 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -362.510717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.510717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.510717 (E_RNA) where: Base-Base interactions energy: -186.220 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.806 local terms energy: -175.484015 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -20.447 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -308.060158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.060158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.060158 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -98.488 Base-Backbone interact. energy: 2.736 local terms energy: -136.403199 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -231.185301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.185301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.185301 (E_RNA) where: Base-Base interactions energy: -85.452 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.482 local terms energy: -145.251370 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -887.954460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.954460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.954460 (E_RNA) where: Base-Base interactions energy: -611.373 where: short stacking energy: -252.424 Base-Backbone interact. energy: -1.442 local terms energy: -275.139846 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -76.291 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -828.151348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.151348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.151348 (E_RNA) where: Base-Base interactions energy: -573.351 where: short stacking energy: -240.199 Base-Backbone interact. energy: -0.547 local terms energy: -254.253312 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -791.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.259163 (E_RNA) where: Base-Base interactions energy: -543.786 where: short stacking energy: -233.384 Base-Backbone interact. energy: -0.274 local terms energy: -247.199072 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -781.616755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.616755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.616755 (E_RNA) where: Base-Base interactions energy: -549.788 where: short stacking energy: -244.455 Base-Backbone interact. energy: -0.111 local terms energy: -231.718379 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -741.845512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.845512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.845512 (E_RNA) where: Base-Base interactions energy: -502.748 where: short stacking energy: -222.476 Base-Backbone interact. energy: -3.487 local terms energy: -235.610699 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -65.586 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -460.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.345512 (E_RNA) where: Base-Base interactions energy: -279.505 where: short stacking energy: -133.701 Base-Backbone interact. energy: 1.852 local terms energy: -182.692497 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -29.639 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -491.057675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.057675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057675 (E_RNA) where: Base-Base interactions energy: -298.727 where: short stacking energy: -137.353 Base-Backbone interact. energy: 1.008 local terms energy: -193.338954 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -355.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.546711 (E_RNA) where: Base-Base interactions energy: -193.490 where: short stacking energy: -100.236 Base-Backbone interact. energy: -2.053 local terms energy: -160.003595 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -12.699 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -333.012671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.012671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.012671 (E_RNA) where: Base-Base interactions energy: -185.729 where: short stacking energy: -99.168 Base-Backbone interact. energy: 0.593 local terms energy: -147.876580 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -224.774117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.774117 (E_RNA) where: Base-Base interactions energy: -85.116 where: short stacking energy: -78.064 Base-Backbone interact. energy: 8.920 local terms energy: -148.578129 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -871.035866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.035866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.035866 (E_RNA) where: Base-Base interactions energy: -598.224 where: short stacking energy: -248.754 Base-Backbone interact. energy: -2.343 local terms energy: -270.468578 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -77.413 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -839.579860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.579860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.579860 (E_RNA) where: Base-Base interactions energy: -580.989 where: short stacking energy: -249.911 Base-Backbone interact. energy: -0.703 local terms energy: -257.888245 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -800.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.458831 (E_RNA) where: Base-Base interactions energy: -535.868 where: short stacking energy: -233.261 Base-Backbone interact. energy: -2.200 local terms energy: -262.391465 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -791.011198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.011198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.011198 (E_RNA) where: Base-Base interactions energy: -542.301 where: short stacking energy: -241.359 Base-Backbone interact. energy: 3.472 local terms energy: -252.181672 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -76.491 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -739.436106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.436106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.436106 (E_RNA) where: Base-Base interactions energy: -506.145 where: short stacking energy: -217.812 Base-Backbone interact. energy: -2.515 local terms energy: -230.775914 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -485.776167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.776167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.776167 (E_RNA) where: Base-Base interactions energy: -293.156 where: short stacking energy: -162.314 Base-Backbone interact. energy: -1.666 local terms energy: -190.953862 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -476.320808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.320808 (E_RNA) where: Base-Base interactions energy: -289.257 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.468 local terms energy: -186.595836 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -29.037 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -363.354531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354531 (E_RNA) where: Base-Base interactions energy: -183.539 where: short stacking energy: -109.028 Base-Backbone interact. energy: 0.233 local terms energy: -180.048898 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -12.760 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: 326 Temperature: 1.300000 Total energy: -336.198966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198966 (E_RNA) where: Base-Base interactions energy: -172.491 where: short stacking energy: -95.725 Base-Backbone interact. energy: -1.652 local terms energy: -162.055829 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -16.545 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -198.121878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.121878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.121878 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -53.178 Base-Backbone interact. energy: 0.519 local terms energy: -133.304665 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -871.123539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.123539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.123539 (E_RNA) where: Base-Base interactions energy: -599.788 where: short stacking energy: -242.842 Base-Backbone interact. energy: -2.342 local terms energy: -268.993378 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -75.213 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -858.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367783 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -244.626 Base-Backbone interact. energy: -2.456 local terms energy: -259.554602 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -810.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.323407 (E_RNA) where: Base-Base interactions energy: -550.983 where: short stacking energy: -237.878 Base-Backbone interact. energy: -3.673 local terms energy: -255.667636 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -768.845518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.845518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.845518 (E_RNA) where: Base-Base interactions energy: -532.235 where: short stacking energy: -222.585 Base-Backbone interact. energy: -2.402 local terms energy: -234.208407 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -61.330 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -806.314770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.314770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.314770 (E_RNA) where: Base-Base interactions energy: -563.779 where: short stacking energy: -252.327 Base-Backbone interact. energy: 0.519 local terms energy: -243.055233 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -73.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -549.881831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881831 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.545 local terms energy: -220.338293 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -454.750448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.750448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750448 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -126.063 Base-Backbone interact. energy: -1.941 local terms energy: -194.378946 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -359.849019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.849019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.849019 (E_RNA) where: Base-Base interactions energy: -191.617 where: short stacking energy: -95.385 Base-Backbone interact. energy: -2.489 local terms energy: -165.742877 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -322.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.608904 (E_RNA) where: Base-Base interactions energy: -156.855 where: short stacking energy: -80.753 Base-Backbone interact. energy: -0.182 local terms energy: -165.571060 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -233.802254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.802254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.802254 (E_RNA) where: Base-Base interactions energy: -98.940 where: short stacking energy: -75.076 Base-Backbone interact. energy: 0.702 local terms energy: -135.564886 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -875.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.626227 (E_RNA) where: Base-Base interactions energy: -596.046 where: short stacking energy: -261.046 Base-Backbone interact. energy: -2.607 local terms energy: -276.972955 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -873.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.384843 (E_RNA) where: Base-Base interactions energy: -604.551 where: short stacking energy: -241.222 Base-Backbone interact. energy: -0.201 local terms energy: -268.632819 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -71.323 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -783.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.667829 (E_RNA) where: Base-Base interactions energy: -535.894 where: short stacking energy: -216.261 Base-Backbone interact. energy: -3.065 local terms energy: -244.708877 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -796.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.311472 (E_RNA) where: Base-Base interactions energy: -538.155 where: short stacking energy: -234.363 Base-Backbone interact. energy: -1.628 local terms energy: -256.528899 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -800.375379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.375379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.375379 (E_RNA) where: Base-Base interactions energy: -543.504 where: short stacking energy: -230.693 Base-Backbone interact. energy: -3.437 local terms energy: -253.434748 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -559.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508637 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -185.153 Base-Backbone interact. energy: 0.320 local terms energy: -202.065286 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -45.365 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -472.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.433150 (E_RNA) where: Base-Base interactions energy: -285.062 where: short stacking energy: -143.256 Base-Backbone interact. energy: -1.245 local terms energy: -186.126278 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -368.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.881246 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -115.146 Base-Backbone interact. energy: -1.364 local terms energy: -171.401677 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -15.771 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -235.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771819 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -77.767 Base-Backbone interact. energy: 1.227 local terms energy: -143.744336 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -334.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457999 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -97.960 Base-Backbone interact. energy: -1.258 local terms energy: -143.870363 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -888.126966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.126966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.126966 (E_RNA) where: Base-Base interactions energy: -613.968 where: short stacking energy: -265.071 Base-Backbone interact. energy: -0.431 local terms energy: -273.728474 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -851.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.703132 (E_RNA) where: Base-Base interactions energy: -589.852 where: short stacking energy: -248.007 Base-Backbone interact. energy: -1.564 local terms energy: -260.287477 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -76.091 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -779.801425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.801425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.801425 (E_RNA) where: Base-Base interactions energy: -511.876 where: short stacking energy: -216.534 Base-Backbone interact. energy: -1.310 local terms energy: -266.615515 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -774.014363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.014363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.014363 (E_RNA) where: Base-Base interactions energy: -524.288 where: short stacking energy: -229.243 Base-Backbone interact. energy: -2.069 local terms energy: -247.657579 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -66.839 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -766.655847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.655847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655847 (E_RNA) where: Base-Base interactions energy: -532.191 where: short stacking energy: -227.035 Base-Backbone interact. energy: -1.417 local terms energy: -233.047642 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -519.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.791324 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -164.781 Base-Backbone interact. energy: -1.674 local terms energy: -186.572674 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -502.447351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.447351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447351 (E_RNA) where: Base-Base interactions energy: -308.813 where: short stacking energy: -149.347 Base-Backbone interact. energy: -2.893 local terms energy: -190.740528 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -350.624928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.624928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.624928 (E_RNA) where: Base-Base interactions energy: -190.543 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.500 local terms energy: -159.581592 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -230.187047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.187047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.187047 (E_RNA) where: Base-Base interactions energy: -86.758 where: short stacking energy: -82.648 Base-Backbone interact. energy: 2.779 local terms energy: -146.207935 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -6.523 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -326.176825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.176825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.176825 (E_RNA) where: Base-Base interactions energy: -172.636 where: short stacking energy: -85.319 Base-Backbone interact. energy: -3.426 local terms energy: -150.115203 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -892.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.344864 (E_RNA) where: Base-Base interactions energy: -622.576 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.668 local terms energy: -269.100945 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -848.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.569262 (E_RNA) where: Base-Base interactions energy: -589.279 where: short stacking energy: -256.695 Base-Backbone interact. energy: -0.673 local terms energy: -258.617897 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -803.764798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.764798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.764798 (E_RNA) where: Base-Base interactions energy: -552.163 where: short stacking energy: -217.902 Base-Backbone interact. energy: -1.453 local terms energy: -250.148710 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -750.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.193323 (E_RNA) where: Base-Base interactions energy: -513.103 where: short stacking energy: -213.462 Base-Backbone interact. energy: 0.066 local terms energy: -237.155405 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -66.757 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -771.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.661653 (E_RNA) where: Base-Base interactions energy: -527.377 where: short stacking energy: -229.195 Base-Backbone interact. energy: -0.292 local terms energy: -243.992327 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -518.907389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.907389 (E_RNA) where: Base-Base interactions energy: -308.573 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.584 local terms energy: -209.749939 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.615 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -492.839279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.839279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.839279 (E_RNA) where: Base-Base interactions energy: -291.314 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.010 local terms energy: -201.515406 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -365.278833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.278833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.278833 (E_RNA) where: Base-Base interactions energy: -189.194 where: short stacking energy: -131.652 Base-Backbone interact. energy: -1.927 local terms energy: -174.158374 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -21.736 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -320.964564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.964564 (E_RNA) where: Base-Base interactions energy: -164.343 where: short stacking energy: -92.438 Base-Backbone interact. energy: -1.803 local terms energy: -154.818553 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -7.911 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -207.395133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.395133 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -58.154 Base-Backbone interact. energy: 1.787 local terms energy: -141.297438 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -884.840521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.840521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.840521 (E_RNA) where: Base-Base interactions energy: -632.773 where: short stacking energy: -256.427 Base-Backbone interact. energy: -0.718 local terms energy: -251.350016 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -856.309914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.309914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.309914 (E_RNA) where: Base-Base interactions energy: -581.540 where: short stacking energy: -249.455 Base-Backbone interact. energy: -1.484 local terms energy: -273.285243 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -850.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.665100 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -252.944 Base-Backbone interact. energy: -0.827 local terms energy: -264.114843 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -78.014 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -787.332554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.332554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.332554 (E_RNA) where: Base-Base interactions energy: -536.921 where: short stacking energy: -224.320 Base-Backbone interact. energy: -1.447 local terms energy: -248.965012 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -731.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.742842 (E_RNA) where: Base-Base interactions energy: -517.201 where: short stacking energy: -208.434 Base-Backbone interact. energy: -1.878 local terms energy: -212.663764 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -560.486480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486480 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -184.508 Base-Backbone interact. energy: 1.216 local terms energy: -214.669028 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -26.867 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -475.747091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.747091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.747091 (E_RNA) where: Base-Base interactions energy: -298.007 where: short stacking energy: -141.726 Base-Backbone interact. energy: -1.328 local terms energy: -176.411991 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -409.696659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.696659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.696659 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.937 local terms energy: -158.041775 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -332.860936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.860936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860936 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -106.953 Base-Backbone interact. energy: 0.452 local terms energy: -135.120268 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -206.973097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.973097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973097 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -49.694 Base-Backbone interact. energy: -2.112 local terms energy: -133.123214 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: 9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -891.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.544536 (E_RNA) where: Base-Base interactions energy: -617.986 where: short stacking energy: -257.815 Base-Backbone interact. energy: -0.963 local terms energy: -272.596460 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -838.913393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.913393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.913393 (E_RNA) where: Base-Base interactions energy: -587.123 where: short stacking energy: -256.928 Base-Backbone interact. energy: -2.452 local terms energy: -249.338292 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -78.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -857.618688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.618688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.618688 (E_RNA) where: Base-Base interactions energy: -593.450 where: short stacking energy: -269.127 Base-Backbone interact. energy: 0.757 local terms energy: -264.926188 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -797.905318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.905318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.905318 (E_RNA) where: Base-Base interactions energy: -547.820 where: short stacking energy: -241.637 Base-Backbone interact. energy: -1.453 local terms energy: -248.631637 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -704.683879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.683879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.683879 (E_RNA) where: Base-Base interactions energy: -495.884 where: short stacking energy: -201.887 Base-Backbone interact. energy: -2.584 local terms energy: -206.215364 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.221 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -549.810343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810343 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -179.402 Base-Backbone interact. energy: -0.472 local terms energy: -215.189258 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -510.776800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.776800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776800 (E_RNA) where: Base-Base interactions energy: -320.047 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.259 local terms energy: -190.471162 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -361.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.265564 (E_RNA) where: Base-Base interactions energy: -195.162 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.887 local terms energy: -165.217005 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -340.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772357 (E_RNA) where: Base-Base interactions energy: -170.531 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.136 local terms energy: -170.104812 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -23.341 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.384633 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -63.745 Base-Backbone interact. energy: -0.133 local terms energy: -129.825288 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: 9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -880.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.097339 (E_RNA) where: Base-Base interactions energy: -608.070 where: short stacking energy: -251.528 Base-Backbone interact. energy: -2.583 local terms energy: -269.444112 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -844.363873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.363873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.363873 (E_RNA) where: Base-Base interactions energy: -579.533 where: short stacking energy: -251.569 Base-Backbone interact. energy: -0.655 local terms energy: -264.176061 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -78.511 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -829.378403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.378403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.378403 (E_RNA) where: Base-Base interactions energy: -574.936 where: short stacking energy: -231.181 Base-Backbone interact. energy: 2.480 local terms energy: -256.922873 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -793.315580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.315580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.315580 (E_RNA) where: Base-Base interactions energy: -540.415 where: short stacking energy: -239.803 Base-Backbone interact. energy: 0.702 local terms energy: -253.602012 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -730.829950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.829950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.829950 (E_RNA) where: Base-Base interactions energy: -501.739 where: short stacking energy: -211.246 Base-Backbone interact. energy: -2.146 local terms energy: -226.944629 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -558.860079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860079 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -192.740 Base-Backbone interact. energy: -1.564 local terms energy: -199.123804 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -469.061796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.061796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061796 (E_RNA) where: Base-Base interactions energy: -276.619 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.085 local terms energy: -192.357316 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -25.021 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -367.107420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107420 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.966 local terms energy: -151.826413 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -321.224244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.224244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.224244 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.877 local terms energy: -144.854744 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -218.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790479 (E_RNA) where: Base-Base interactions energy: -74.329 where: short stacking energy: -53.587 Base-Backbone interact. energy: 2.411 local terms energy: -146.872433 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -888.949035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.949035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.949035 (E_RNA) where: Base-Base interactions energy: -624.615 where: short stacking energy: -253.869 Base-Backbone interact. energy: -1.150 local terms energy: -263.184567 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -78.167 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -872.157354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.157354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.157354 (E_RNA) where: Base-Base interactions energy: -593.657 where: short stacking energy: -260.344 Base-Backbone interact. energy: -2.464 local terms energy: -276.036295 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -74.776 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -791.084674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.084674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.084674 (E_RNA) where: Base-Base interactions energy: -538.914 where: short stacking energy: -248.651 Base-Backbone interact. energy: -2.570 local terms energy: -249.600861 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -821.025267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.025267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.025267 (E_RNA) where: Base-Base interactions energy: -586.633 where: short stacking energy: -244.658 Base-Backbone interact. energy: 1.242 local terms energy: -235.633448 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -70.605 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -710.073171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.073171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.073171 (E_RNA) where: Base-Base interactions energy: -495.413 where: short stacking energy: -194.315 Base-Backbone interact. energy: -1.705 local terms energy: -212.955432 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -532.433755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433755 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -169.524 Base-Backbone interact. energy: 2.514 local terms energy: -205.468280 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -496.130626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130626 (E_RNA) where: Base-Base interactions energy: -298.387 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.854 local terms energy: -196.890406 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -30.909 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -337.583928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.583928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.583928 (E_RNA) where: Base-Base interactions energy: -178.283 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.888 local terms energy: -158.412310 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -311.295917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.295917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.295917 (E_RNA) where: Base-Base interactions energy: -160.051 where: short stacking energy: -81.759 Base-Backbone interact. energy: 1.173 local terms energy: -152.417882 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -218.988815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.988815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988815 (E_RNA) where: Base-Base interactions energy: -98.761 where: short stacking energy: -72.244 Base-Backbone interact. energy: -1.083 local terms energy: -119.144791 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: 5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -885.052683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.052683 (E_RNA) where: Base-Base interactions energy: -635.860 where: short stacking energy: -253.859 Base-Backbone interact. energy: 2.461 local terms energy: -251.654075 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -74.713 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -860.878974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.878974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.878974 (E_RNA) where: Base-Base interactions energy: -580.094 where: short stacking energy: -263.093 Base-Backbone interact. energy: -0.142 local terms energy: -280.642853 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -78.045 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -781.415300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.415300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.415300 (E_RNA) where: Base-Base interactions energy: -548.611 where: short stacking energy: -240.400 Base-Backbone interact. energy: 4.920 local terms energy: -237.724804 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -826.166009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.166009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.166009 (E_RNA) where: Base-Base interactions energy: -564.165 where: short stacking energy: -247.664 Base-Backbone interact. energy: -0.881 local terms energy: -261.119856 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -73.047 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -695.336096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.336096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.336096 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -203.309 Base-Backbone interact. energy: -2.278 local terms energy: -214.094420 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -528.217786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217786 (E_RNA) where: Base-Base interactions energy: -318.859 where: short stacking energy: -157.288 Base-Backbone interact. energy: 3.498 local terms energy: -212.856521 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -38.026 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -503.231255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.231255 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.994 local terms energy: -193.027415 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -353.870912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870912 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -96.203 Base-Backbone interact. energy: -2.491 local terms energy: -162.575712 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -332.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510431 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -102.399 Base-Backbone interact. energy: -1.495 local terms energy: -134.452175 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -15.032 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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -253.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.125672 (E_RNA) where: Base-Base interactions energy: -118.448 where: short stacking energy: -65.511 Base-Backbone interact. energy: 1.031 local terms energy: -135.708744 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -877.676095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.676095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.676095 (E_RNA) where: Base-Base interactions energy: -608.148 where: short stacking energy: -272.296 Base-Backbone interact. energy: -2.252 local terms energy: -267.275986 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -864.438235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.438235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.438235 (E_RNA) where: Base-Base interactions energy: -606.399 where: short stacking energy: -248.706 Base-Backbone interact. energy: -1.576 local terms energy: -256.462634 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -833.050657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.050657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.050657 (E_RNA) where: Base-Base interactions energy: -574.945 where: short stacking energy: -246.596 Base-Backbone interact. energy: -0.704 local terms energy: -257.401871 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -786.522773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.522773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.522773 (E_RNA) where: Base-Base interactions energy: -536.851 where: short stacking energy: -237.503 Base-Backbone interact. energy: -1.560 local terms energy: -248.112409 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -68.863 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -725.582087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.582087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.582087 (E_RNA) where: Base-Base interactions energy: -493.997 where: short stacking energy: -206.199 Base-Backbone interact. energy: -1.548 local terms energy: -230.037181 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -531.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.807412 (E_RNA) where: Base-Base interactions energy: -332.627 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.871 local terms energy: -198.308950 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -545.189631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189631 (E_RNA) where: Base-Base interactions energy: -352.999 where: short stacking energy: -155.423 Base-Backbone interact. energy: 0.905 local terms energy: -193.096212 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -35.943 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -383.084527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.084527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084527 (E_RNA) where: Base-Base interactions energy: -219.649 where: short stacking energy: -107.052 Base-Backbone interact. energy: -1.462 local terms energy: -161.973952 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -336.474085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.474085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.474085 (E_RNA) where: Base-Base interactions energy: -167.293 where: short stacking energy: -107.571 Base-Backbone interact. energy: -0.666 local terms energy: -168.515633 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -210.684261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.684261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.684261 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -52.816 Base-Backbone interact. energy: -2.117 local terms energy: -144.067966 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -868.367956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.367956 (E_RNA) where: Base-Base interactions energy: -579.543 where: short stacking energy: -248.070 Base-Backbone interact. energy: -1.597 local terms energy: -287.228553 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -76.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -865.981315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.981315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.981315 (E_RNA) where: Base-Base interactions energy: -596.207 where: short stacking energy: -233.659 Base-Backbone interact. energy: -1.870 local terms energy: -267.903458 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -835.515437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.515437 (E_RNA) where: Base-Base interactions energy: -585.778 where: short stacking energy: -240.847 Base-Backbone interact. energy: -0.829 local terms energy: -248.907921 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -781.816078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.816078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.816078 (E_RNA) where: Base-Base interactions energy: -530.073 where: short stacking energy: -229.483 Base-Backbone interact. energy: -3.321 local terms energy: -248.422498 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -729.532378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.532378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.532378 (E_RNA) where: Base-Base interactions energy: -495.006 where: short stacking energy: -201.510 Base-Backbone interact. energy: -0.101 local terms energy: -234.425354 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -33.471 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -572.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433280 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -180.751 Base-Backbone interact. energy: 0.289 local terms energy: -190.803535 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -502.877502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.877502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877502 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.816 local terms energy: -182.367453 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -409.832384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.832384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.832384 (E_RNA) where: Base-Base interactions energy: -240.851 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.333 local terms energy: -168.648385 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -352.417844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417844 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.669 local terms energy: -145.179723 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -8.059 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: 337 Temperature: 1.350000 Total energy: -222.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.988862 (E_RNA) where: Base-Base interactions energy: -83.720 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.697 local terms energy: -138.572139 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: 6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -882.598115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.598115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.598115 (E_RNA) where: Base-Base interactions energy: -616.273 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.803 local terms energy: -265.522731 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -866.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.328211 (E_RNA) where: Base-Base interactions energy: -589.573 where: short stacking energy: -265.660 Base-Backbone interact. energy: -2.634 local terms energy: -274.121542 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -79.154 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -848.980018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.980018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.980018 (E_RNA) where: Base-Base interactions energy: -593.464 where: short stacking energy: -268.466 Base-Backbone interact. energy: -1.071 local terms energy: -254.445350 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -788.497309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.497309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.497309 (E_RNA) where: Base-Base interactions energy: -539.785 where: short stacking energy: -239.896 Base-Backbone interact. energy: -2.984 local terms energy: -245.728362 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -722.908248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.908248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.908248 (E_RNA) where: Base-Base interactions energy: -496.228 where: short stacking energy: -197.636 Base-Backbone interact. energy: -1.794 local terms energy: -224.886011 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -566.895271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.895271 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -165.627 Base-Backbone interact. energy: 0.256 local terms energy: -205.146943 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -498.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095552 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -161.551 Base-Backbone interact. energy: -1.450 local terms energy: -181.170640 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -35.227 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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -347.375056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375056 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -94.348 Base-Backbone interact. energy: 0.626 local terms energy: -165.475376 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -391.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403204 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.363 local terms energy: -172.426073 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -12.360 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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -214.397491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.397491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.397491 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -59.262 Base-Backbone interact. energy: -1.069 local terms energy: -149.246568 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -870.944621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.944621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.944621 (E_RNA) where: Base-Base interactions energy: -594.245 where: short stacking energy: -257.156 Base-Backbone interact. energy: -1.948 local terms energy: -274.751245 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -75.570 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -857.268616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.268616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.268616 (E_RNA) where: Base-Base interactions energy: -598.499 where: short stacking energy: -251.025 Base-Backbone interact. energy: -1.500 local terms energy: -257.269583 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -853.241414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.241414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.241414 (E_RNA) where: Base-Base interactions energy: -585.860 where: short stacking energy: -249.833 Base-Backbone interact. energy: -0.595 local terms energy: -266.785487 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -82.959 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -789.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.271219 (E_RNA) where: Base-Base interactions energy: -549.370 where: short stacking energy: -238.708 Base-Backbone interact. energy: -2.278 local terms energy: -237.623013 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -69.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -710.474972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.474972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.474972 (E_RNA) where: Base-Base interactions energy: -493.366 where: short stacking energy: -212.393 Base-Backbone interact. energy: -2.693 local terms energy: -214.416828 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -540.014910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014910 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -156.124 Base-Backbone interact. energy: -1.856 local terms energy: -193.817069 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -451.498553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.498553 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -138.050 Base-Backbone interact. energy: -1.060 local terms energy: -194.657704 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -28.114 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -402.156968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.156968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156968 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -130.759 Base-Backbone interact. energy: -1.993 local terms energy: -157.052092 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -339.731161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.731161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.731161 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.229 local terms energy: -139.511358 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -3.525 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: 339 Temperature: 1.350000 Total energy: -244.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398943 (E_RNA) where: Base-Base interactions energy: -89.174 where: short stacking energy: -71.963 Base-Backbone interact. energy: 0.934 local terms energy: -156.159299 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -10.172 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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -872.686505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.686505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.686505 (E_RNA) where: Base-Base interactions energy: -601.118 where: short stacking energy: -242.253 Base-Backbone interact. energy: -1.748 local terms energy: -269.819942 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -70.166 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -856.038335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.038335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.038335 (E_RNA) where: Base-Base interactions energy: -595.027 where: short stacking energy: -260.685 Base-Backbone interact. energy: -0.881 local terms energy: -260.129930 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -835.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.487863 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -245.230 Base-Backbone interact. energy: 0.246 local terms energy: -266.369932 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -81.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -771.785727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.785727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.785727 (E_RNA) where: Base-Base interactions energy: -524.730 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.399 local terms energy: -245.656730 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -744.732202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.732202 (E_RNA) where: Base-Base interactions energy: -505.578 where: short stacking energy: -213.319 Base-Backbone interact. energy: -0.456 local terms energy: -238.698710 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -69.543 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -572.935763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935763 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -158.770 Base-Backbone interact. energy: 1.750 local terms energy: -192.090762 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -32.427 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -495.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667371 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -143.886 Base-Backbone interact. energy: 1.000 local terms energy: -198.689817 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -425.344235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344235 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -126.371 Base-Backbone interact. energy: 1.487 local terms energy: -164.048386 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -29.090 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -344.881009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881009 (E_RNA) where: Base-Base interactions energy: -196.454 where: short stacking energy: -108.074 Base-Backbone interact. energy: 2.669 local terms energy: -151.095791 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -221.159326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159326 (E_RNA) where: Base-Base interactions energy: -89.225 where: short stacking energy: -77.908 Base-Backbone interact. energy: -1.756 local terms energy: -130.178314 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -872.593815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.593815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.593815 (E_RNA) where: Base-Base interactions energy: -599.746 where: short stacking energy: -235.769 Base-Backbone interact. energy: -2.397 local terms energy: -270.451454 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -72.092 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -865.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.592250 (E_RNA) where: Base-Base interactions energy: -588.111 where: short stacking energy: -258.704 Base-Backbone interact. energy: -2.062 local terms energy: -275.418472 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -83.269 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: 341 Temperature: 1.000000 Total energy: -859.475804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.475804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.475804 (E_RNA) where: Base-Base interactions energy: -587.069 where: short stacking energy: -239.127 Base-Backbone interact. energy: -0.622 local terms energy: -271.785281 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -71.706 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -773.416461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.416461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.416461 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -215.068 Base-Backbone interact. energy: -2.316 local terms energy: -243.054049 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -765.222742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.222742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.222742 (E_RNA) where: Base-Base interactions energy: -531.822 where: short stacking energy: -216.592 Base-Backbone interact. energy: 0.497 local terms energy: -233.897948 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -60.261 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -607.509408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509408 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.780 local terms energy: -208.371710 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -30.483 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -449.335439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.335439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.335439 (E_RNA) where: Base-Base interactions energy: -280.686 where: short stacking energy: -130.736 Base-Backbone interact. energy: -1.234 local terms energy: -167.415116 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -20.824 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -410.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.092200 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.732 local terms energy: -160.175158 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -341.965632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.965632 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -103.225 Base-Backbone interact. energy: 0.816 local terms energy: -145.146521 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -222.075428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.075428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.075428 (E_RNA) where: Base-Base interactions energy: -94.015 where: short stacking energy: -88.001 Base-Backbone interact. energy: 2.813 local terms energy: -130.873190 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 0.533 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -882.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.170772 (E_RNA) where: Base-Base interactions energy: -616.840 where: short stacking energy: -262.313 Base-Backbone interact. energy: -3.424 local terms energy: -261.907680 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -71.819 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -860.778907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.778907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.778907 (E_RNA) where: Base-Base interactions energy: -592.931 where: short stacking energy: -265.081 Base-Backbone interact. energy: -2.910 local terms energy: -264.938404 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -78.552 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: 342 Temperature: 1.000000 Total energy: -773.872090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.872090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.872090 (E_RNA) where: Base-Base interactions energy: -526.493 where: short stacking energy: -225.827 Base-Backbone interact. energy: -0.999 local terms energy: -246.380535 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -829.889138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.889138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.889138 (E_RNA) where: Base-Base interactions energy: -574.837 where: short stacking energy: -242.688 Base-Backbone interact. energy: 0.273 local terms energy: -255.325108 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -766.840544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.840544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.840544 (E_RNA) where: Base-Base interactions energy: -541.810 where: short stacking energy: -218.312 Base-Backbone interact. energy: 0.009 local terms energy: -225.040232 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -593.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347855 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -187.400 Base-Backbone interact. energy: -0.020 local terms energy: -188.259787 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -43.516 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -466.357255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.357255 (E_RNA) where: Base-Base interactions energy: -296.683 where: short stacking energy: -146.771 Base-Backbone interact. energy: -1.372 local terms energy: -168.302343 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -413.262154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.262154 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -118.860 Base-Backbone interact. energy: -1.270 local terms energy: -159.118907 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -17.362 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -342.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.824814 (E_RNA) where: Base-Base interactions energy: -167.871 where: short stacking energy: -88.433 Base-Backbone interact. energy: -1.084 local terms energy: -173.869907 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -218.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.203069 (E_RNA) where: Base-Base interactions energy: -81.051 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.649 local terms energy: -136.503529 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: 8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -897.185668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.185668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.185668 (E_RNA) where: Base-Base interactions energy: -635.205 where: short stacking energy: -260.809 Base-Backbone interact. energy: -1.603 local terms energy: -260.377458 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -76.396 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -850.463021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.463021 (E_RNA) where: Base-Base interactions energy: -564.144 where: short stacking energy: -253.116 Base-Backbone interact. energy: -0.652 local terms energy: -285.667141 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -83.816 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -783.463983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.463983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.463983 (E_RNA) where: Base-Base interactions energy: -539.182 where: short stacking energy: -225.284 Base-Backbone interact. energy: -2.451 local terms energy: -241.830895 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -64.458 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -802.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.620504 (E_RNA) where: Base-Base interactions energy: -548.994 where: short stacking energy: -238.455 Base-Backbone interact. energy: -1.115 local terms energy: -252.511860 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -69.841 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -767.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.728971 (E_RNA) where: Base-Base interactions energy: -532.849 where: short stacking energy: -233.554 Base-Backbone interact. energy: 0.298 local terms energy: -235.177371 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -583.763287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763287 (E_RNA) where: Base-Base interactions energy: -370.704 where: short stacking energy: -170.535 Base-Backbone interact. energy: -1.114 local terms energy: -211.945963 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -39.539 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -454.155938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155938 (E_RNA) where: Base-Base interactions energy: -277.189 where: short stacking energy: -118.344 Base-Backbone interact. energy: -4.055 local terms energy: -172.912266 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -27.624 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -393.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.892922 (E_RNA) where: Base-Base interactions energy: -212.627 where: short stacking energy: -97.128 Base-Backbone interact. energy: -1.164 local terms energy: -180.102163 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -17.754 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: 343 Temperature: 1.300000 Total energy: -322.198848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.198848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.198848 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -100.116 Base-Backbone interact. energy: -1.098 local terms energy: -160.627087 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -11.513 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -222.166177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.166177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.166177 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.690 local terms energy: -149.666225 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -2.680 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -891.460476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.460476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.460476 (E_RNA) where: Base-Base interactions energy: -602.913 where: short stacking energy: -264.596 Base-Backbone interact. energy: -0.948 local terms energy: -287.599272 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -857.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.470688 (E_RNA) where: Base-Base interactions energy: -599.145 where: short stacking energy: -253.681 Base-Backbone interact. energy: -2.783 local terms energy: -255.542375 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -74.163 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: 344 Temperature: 1.000000 Total energy: -847.092106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.092106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.092106 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -258.253 Base-Backbone interact. energy: -0.907 local terms energy: -258.888237 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -746.038368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.038368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.038368 (E_RNA) where: Base-Base interactions energy: -515.646 where: short stacking energy: -205.207 Base-Backbone interact. energy: -0.712 local terms energy: -229.680135 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -755.685882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.685882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.685882 (E_RNA) where: Base-Base interactions energy: -507.348 where: short stacking energy: -224.928 Base-Backbone interact. energy: -1.184 local terms energy: -247.153121 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -70.776 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -599.218966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218966 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.318 local terms energy: -203.210819 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -422.636095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.636095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636095 (E_RNA) where: Base-Base interactions energy: -256.872 where: short stacking energy: -128.426 Base-Backbone interact. energy: -1.767 local terms energy: -163.996608 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -11.253 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -481.511887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511887 (E_RNA) where: Base-Base interactions energy: -315.696 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.677 local terms energy: -165.139325 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -29.967 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: 344 Temperature: 1.300000 Total energy: -375.906763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906763 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -114.340 Base-Backbone interact. energy: 2.523 local terms energy: -183.335058 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.719 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -225.435857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435857 (E_RNA) where: Base-Base interactions energy: -92.604 where: short stacking energy: -84.518 Base-Backbone interact. energy: 1.697 local terms energy: -134.528718 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -14.042 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -878.664209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.664209 (E_RNA) where: Base-Base interactions energy: -601.473 where: short stacking energy: -264.472 Base-Backbone interact. energy: -2.450 local terms energy: -274.741268 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -85.188 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: 345 Temperature: 0.950000 Total energy: -836.673486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.673486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.673486 (E_RNA) where: Base-Base interactions energy: -581.341 where: short stacking energy: -234.658 Base-Backbone interact. energy: -1.242 local terms energy: -254.089889 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -827.665801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.665801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.665801 (E_RNA) where: Base-Base interactions energy: -579.311 where: short stacking energy: -243.440 Base-Backbone interact. energy: -1.356 local terms energy: -246.998974 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -751.985029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.985029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.985029 (E_RNA) where: Base-Base interactions energy: -516.344 where: short stacking energy: -207.105 Base-Backbone interact. energy: -3.253 local terms energy: -232.388684 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -749.711149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.711149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.711149 (E_RNA) where: Base-Base interactions energy: -528.791 where: short stacking energy: -213.178 Base-Backbone interact. energy: 1.061 local terms energy: -221.981181 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -606.217875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217875 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -177.291 Base-Backbone interact. energy: 1.649 local terms energy: -213.866939 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -444.947950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.947950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.947950 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -131.037 Base-Backbone interact. energy: -1.985 local terms energy: -174.910221 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -15.847 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -466.368256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.368256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368256 (E_RNA) where: Base-Base interactions energy: -280.184 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.156 local terms energy: -186.028624 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -307.421197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.421197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.421197 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -92.982 Base-Backbone interact. energy: 1.083 local terms energy: -145.722413 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -216.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.089339 (E_RNA) where: Base-Base interactions energy: -93.688 where: short stacking energy: -79.603 Base-Backbone interact. energy: 1.233 local terms energy: -123.634751 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -874.011956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.011956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.011956 (E_RNA) where: Base-Base interactions energy: -585.025 where: short stacking energy: -256.906 Base-Backbone interact. energy: -1.807 local terms energy: -287.180432 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -84.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -873.706988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.706988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.706988 (E_RNA) where: Base-Base interactions energy: -611.021 where: short stacking energy: -248.741 Base-Backbone interact. energy: -2.091 local terms energy: -260.595298 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -76.297 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -818.155355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.155355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.155355 (E_RNA) where: Base-Base interactions energy: -557.526 where: short stacking energy: -241.042 Base-Backbone interact. energy: -1.128 local terms energy: -259.500970 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -764.637053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.637053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.637053 (E_RNA) where: Base-Base interactions energy: -522.247 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.772 local terms energy: -241.618720 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -760.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.486825 (E_RNA) where: Base-Base interactions energy: -528.680 where: short stacking energy: -207.280 Base-Backbone interact. energy: -2.218 local terms energy: -229.588761 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -67.381 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -613.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972180 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -170.956 Base-Backbone interact. energy: -2.534 local terms energy: -210.219094 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -46.238 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -525.719586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719586 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -169.237 Base-Backbone interact. energy: 0.812 local terms energy: -200.999815 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -451.554604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.554604 (E_RNA) where: Base-Base interactions energy: -272.843 where: short stacking energy: -128.882 Base-Backbone interact. energy: 4.479 local terms energy: -183.190945 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -23.511 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -337.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.055712 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -93.564 Base-Backbone interact. energy: 2.110 local terms energy: -153.761654 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -221.921836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.921836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.921836 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.569 local terms energy: -146.200632 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -887.645613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.645613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.645613 (E_RNA) where: Base-Base interactions energy: -608.109 where: short stacking energy: -269.062 Base-Backbone interact. energy: -0.960 local terms energy: -278.577043 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -842.570226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.570226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.570226 (E_RNA) where: Base-Base interactions energy: -583.253 where: short stacking energy: -224.044 Base-Backbone interact. energy: -1.870 local terms energy: -257.447111 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -823.453111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.453111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.453111 (E_RNA) where: Base-Base interactions energy: -581.528 where: short stacking energy: -238.045 Base-Backbone interact. energy: -0.274 local terms energy: -241.650610 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -66.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -766.142194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.142194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.142194 (E_RNA) where: Base-Base interactions energy: -521.409 where: short stacking energy: -213.024 Base-Backbone interact. energy: -1.944 local terms energy: -242.789353 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -718.896034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.896034 (E_RNA) where: Base-Base interactions energy: -501.709 where: short stacking energy: -214.148 Base-Backbone interact. energy: 0.129 local terms energy: -217.315894 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -62.500 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -636.670340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.670340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.670340 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -194.521 Base-Backbone interact. energy: -0.870 local terms energy: -221.137152 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -56.762 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -500.393258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.393258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.393258 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.736 local terms energy: -201.229925 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -30.246 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -427.313432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.313432 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -114.723 Base-Backbone interact. energy: 1.309 local terms energy: -171.100054 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -368.786904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.786904 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -112.589 Base-Backbone interact. energy: -1.391 local terms energy: -176.303400 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -211.451879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.451879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451879 (E_RNA) where: Base-Base interactions energy: -77.332 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.725 local terms energy: -133.394493 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: 11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -881.526860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.526860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.526860 (E_RNA) where: Base-Base interactions energy: -604.267 where: short stacking energy: -255.917 Base-Backbone interact. energy: -1.337 local terms energy: -275.922059 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -81.781 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -850.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.979332 (E_RNA) where: Base-Base interactions energy: -590.578 where: short stacking energy: -258.335 Base-Backbone interact. energy: -0.874 local terms energy: -259.527200 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -805.759317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.759317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.759317 (E_RNA) where: Base-Base interactions energy: -559.172 where: short stacking energy: -233.549 Base-Backbone interact. energy: -3.013 local terms energy: -243.574107 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -747.045719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.045719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.045719 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -217.882 Base-Backbone interact. energy: -0.083 local terms energy: -243.572276 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -59.249 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -743.937757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.937757 (E_RNA) where: Base-Base interactions energy: -513.699 where: short stacking energy: -226.978 Base-Backbone interact. energy: 0.253 local terms energy: -230.491819 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -657.825121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.825121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.825121 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -207.208 Base-Backbone interact. energy: -0.135 local terms energy: -210.011704 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -58.268 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -530.024115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024115 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.974 local terms energy: -203.130189 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -401.737334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.737334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.737334 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.944 local terms energy: -178.855786 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -381.209454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.209454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.209454 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.303 local terms energy: -160.975443 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -239.156920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.156920 (E_RNA) where: Base-Base interactions energy: -120.512 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.695 local terms energy: -117.949987 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: 8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -875.477172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.477172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.477172 (E_RNA) where: Base-Base interactions energy: -603.622 where: short stacking energy: -257.982 Base-Backbone interact. energy: -2.293 local terms energy: -269.561890 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -76.748 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -854.473228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.473228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.473228 (E_RNA) where: Base-Base interactions energy: -576.200 where: short stacking energy: -258.619 Base-Backbone interact. energy: -0.594 local terms energy: -277.679037 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -80.980 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -827.143993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.143993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.143993 (E_RNA) where: Base-Base interactions energy: -560.028 where: short stacking energy: -227.334 Base-Backbone interact. energy: 0.961 local terms energy: -268.077211 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -756.044755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.044755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.044755 (E_RNA) where: Base-Base interactions energy: -509.903 where: short stacking energy: -212.603 Base-Backbone interact. energy: -0.297 local terms energy: -245.845076 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -716.476573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.476573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.476573 (E_RNA) where: Base-Base interactions energy: -493.454 where: short stacking energy: -211.081 Base-Backbone interact. energy: -1.659 local terms energy: -221.363492 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -612.430830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430830 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -173.787 Base-Backbone interact. energy: -2.367 local terms energy: -216.239457 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -47.539 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -524.044336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044336 (E_RNA) where: Base-Base interactions energy: -304.328 where: short stacking energy: -162.323 Base-Backbone interact. energy: 0.472 local terms energy: -220.188211 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -26.023 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -436.753015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.753015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.753015 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -134.458 Base-Backbone interact. energy: 0.136 local terms energy: -186.749237 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -339.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.419660 (E_RNA) where: Base-Base interactions energy: -182.042 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.945 local terms energy: -156.432430 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -12.932 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -239.981437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.981437 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.254 local terms energy: -139.932990 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: 2.448 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -859.658226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.658226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.658226 (E_RNA) where: Base-Base interactions energy: -587.594 where: short stacking energy: -259.032 Base-Backbone interact. energy: -0.514 local terms energy: -271.549912 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -83.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -843.078140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.078140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.078140 (E_RNA) where: Base-Base interactions energy: -589.148 where: short stacking energy: -242.052 Base-Backbone interact. energy: -1.655 local terms energy: -252.275115 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -793.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.767027 (E_RNA) where: Base-Base interactions energy: -543.228 where: short stacking energy: -239.809 Base-Backbone interact. energy: 0.303 local terms energy: -250.842550 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -771.056565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.056565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.056565 (E_RNA) where: Base-Base interactions energy: -531.259 where: short stacking energy: -229.312 Base-Backbone interact. energy: 0.463 local terms energy: -240.260370 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -72.734 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -718.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.385297 (E_RNA) where: Base-Base interactions energy: -502.335 where: short stacking energy: -204.756 Base-Backbone interact. energy: 1.630 local terms energy: -217.680829 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -56.695 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -599.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458522 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -173.062 Base-Backbone interact. energy: -1.500 local terms energy: -195.726130 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -40.551 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -546.380257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380257 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -168.221 Base-Backbone interact. energy: -1.365 local terms energy: -192.183393 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -433.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683031 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -118.202 Base-Backbone interact. energy: 0.772 local terms energy: -169.226490 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -226.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.986285 (E_RNA) where: Base-Base interactions energy: -89.204 where: short stacking energy: -65.537 Base-Backbone interact. energy: 6.591 local terms energy: -144.372363 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -307.150053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.150053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.150053 (E_RNA) where: Base-Base interactions energy: -151.673 where: short stacking energy: -83.258 Base-Backbone interact. energy: -1.582 local terms energy: -153.895165 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -8.808 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -877.123617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.123617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.123617 (E_RNA) where: Base-Base interactions energy: -600.970 where: short stacking energy: -261.493 Base-Backbone interact. energy: -1.629 local terms energy: -274.525059 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -845.929518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.929518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.929518 (E_RNA) where: Base-Base interactions energy: -588.077 where: short stacking energy: -219.884 Base-Backbone interact. energy: -0.048 local terms energy: -257.804522 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -835.472611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.472611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.472611 (E_RNA) where: Base-Base interactions energy: -575.885 where: short stacking energy: -255.327 Base-Backbone interact. energy: -0.390 local terms energy: -259.196927 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -775.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.509731 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -231.734 Base-Backbone interact. energy: 2.386 local terms energy: -244.324528 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -765.907955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.907955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.907955 (E_RNA) where: Base-Base interactions energy: -523.309 where: short stacking energy: -221.476 Base-Backbone interact. energy: -0.783 local terms energy: -241.816643 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -66.044 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -603.223665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223665 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -165.345 Base-Backbone interact. energy: -1.453 local terms energy: -214.454635 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -559.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866835 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -184.467 Base-Backbone interact. energy: 0.332 local terms energy: -193.891496 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -47.859 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -427.022509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.022509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.022509 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -119.309 Base-Backbone interact. energy: 1.008 local terms energy: -172.296332 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -14.028 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -317.730312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.730312 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -113.090 Base-Backbone interact. energy: 0.181 local terms energy: -146.387178 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -284.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.981793 (E_RNA) where: Base-Base interactions energy: -136.919 where: short stacking energy: -85.556 Base-Backbone interact. energy: -1.228 local terms energy: -146.834231 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -868.993651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.993651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.993651 (E_RNA) where: Base-Base interactions energy: -595.507 where: short stacking energy: -255.001 Base-Backbone interact. energy: -1.114 local terms energy: -272.372392 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -847.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.804367 (E_RNA) where: Base-Base interactions energy: -572.522 where: short stacking energy: -232.600 Base-Backbone interact. energy: -1.832 local terms energy: -273.450301 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -75.344 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -844.141304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.141304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.141304 (E_RNA) where: Base-Base interactions energy: -589.732 where: short stacking energy: -261.272 Base-Backbone interact. energy: 1.195 local terms energy: -255.604265 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -812.800404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.800404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.800404 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -242.369 Base-Backbone interact. energy: -0.466 local terms energy: -245.564860 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -763.400369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.400369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.400369 (E_RNA) where: Base-Base interactions energy: -528.657 where: short stacking energy: -221.755 Base-Backbone interact. energy: -0.836 local terms energy: -233.907404 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -600.474440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.474440 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.365 local terms energy: -201.079655 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -500.249640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.249640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249640 (E_RNA) where: Base-Base interactions energy: -303.349 where: short stacking energy: -152.240 Base-Backbone interact. energy: -1.437 local terms energy: -195.463306 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -414.747256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.747256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.747256 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.100 local terms energy: -189.726358 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -311.460967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.460967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.460967 (E_RNA) where: Base-Base interactions energy: -151.037 where: short stacking energy: -90.625 Base-Backbone interact. energy: -1.006 local terms energy: -159.417354 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -318.852021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.852021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852021 (E_RNA) where: Base-Base interactions energy: -154.077 where: short stacking energy: -86.241 Base-Backbone interact. energy: 0.348 local terms energy: -165.122680 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -895.355591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.355591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.355591 (E_RNA) where: Base-Base interactions energy: -606.589 where: short stacking energy: -280.792 Base-Backbone interact. energy: -0.995 local terms energy: -287.772145 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -88.965 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: 353 Temperature: 0.950000 Total energy: -840.244576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.244576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.244576 (E_RNA) where: Base-Base interactions energy: -577.579 where: short stacking energy: -252.276 Base-Backbone interact. energy: 1.100 local terms energy: -263.765460 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -74.151 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -844.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.553719 (E_RNA) where: Base-Base interactions energy: -595.064 where: short stacking energy: -252.843 Base-Backbone interact. energy: -1.349 local terms energy: -248.140523 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -72.096 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -791.663402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.663402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.663402 (E_RNA) where: Base-Base interactions energy: -544.965 where: short stacking energy: -214.267 Base-Backbone interact. energy: -2.335 local terms energy: -244.363448 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -727.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.015887 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -197.170 Base-Backbone interact. energy: -1.082 local terms energy: -206.792452 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -652.722268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.722268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.722268 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -185.592 Base-Backbone interact. energy: -2.575 local terms energy: -216.133030 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -26.310 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -490.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542024 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -160.061 Base-Backbone interact. energy: 2.158 local terms energy: -180.071044 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -388.400155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.400155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.400155 (E_RNA) where: Base-Base interactions energy: -207.720 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.149 local terms energy: -180.531244 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -16.236 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -313.643214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.643214 (E_RNA) where: Base-Base interactions energy: -151.288 where: short stacking energy: -88.128 Base-Backbone interact. energy: -2.815 local terms energy: -159.540540 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -342.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.575491 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -105.018 Base-Backbone interact. energy: 0.157 local terms energy: -158.449303 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -879.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.347943 (E_RNA) where: Base-Base interactions energy: -595.813 where: short stacking energy: -261.143 Base-Backbone interact. energy: -1.134 local terms energy: -282.400863 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -842.498181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.498181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.498181 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -254.517 Base-Backbone interact. energy: -0.215 local terms energy: -262.065743 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -798.582965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.582965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.582965 (E_RNA) where: Base-Base interactions energy: -554.122 where: short stacking energy: -242.183 Base-Backbone interact. energy: -0.594 local terms energy: -243.866705 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -68.154 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -812.705348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.705348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.705348 (E_RNA) where: Base-Base interactions energy: -550.779 where: short stacking energy: -235.821 Base-Backbone interact. energy: -1.558 local terms energy: -260.368375 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -733.066234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.066234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.066234 (E_RNA) where: Base-Base interactions energy: -497.494 where: short stacking energy: -216.652 Base-Backbone interact. energy: -0.624 local terms energy: -234.947527 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -68.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -635.970146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.970146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.970146 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.665 local terms energy: -224.590091 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -511.806223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806223 (E_RNA) where: Base-Base interactions energy: -318.286 where: short stacking energy: -165.258 Base-Backbone interact. energy: 0.813 local terms energy: -194.332739 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -35.944 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -377.317564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.317564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317564 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -123.304 Base-Backbone interact. energy: -2.349 local terms energy: -150.344434 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -9.096 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -335.007317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.007317 (E_RNA) where: Base-Base interactions energy: -194.787 where: short stacking energy: -96.449 Base-Backbone interact. energy: -1.328 local terms energy: -138.892364 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -291.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.647043 (E_RNA) where: Base-Base interactions energy: -164.722 where: short stacking energy: -93.251 Base-Backbone interact. energy: 0.243 local terms energy: -127.168032 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -882.479658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.479658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.479658 (E_RNA) where: Base-Base interactions energy: -586.854 where: short stacking energy: -261.029 Base-Backbone interact. energy: -0.863 local terms energy: -294.763349 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -85.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -826.965538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.965538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.965538 (E_RNA) where: Base-Base interactions energy: -565.040 where: short stacking energy: -235.191 Base-Backbone interact. energy: -1.699 local terms energy: -260.226913 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -831.773073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.773073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.773073 (E_RNA) where: Base-Base interactions energy: -566.188 where: short stacking energy: -237.427 Base-Backbone interact. energy: -1.443 local terms energy: -264.141326 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -72.856 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -763.194785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.194785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.194785 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -219.700 Base-Backbone interact. energy: -0.758 local terms energy: -241.522471 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -788.911453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.911453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.911453 (E_RNA) where: Base-Base interactions energy: -540.868 where: short stacking energy: -242.844 Base-Backbone interact. energy: 1.142 local terms energy: -249.185329 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -638.024740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.024740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.024740 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -181.390 Base-Backbone interact. energy: -1.314 local terms energy: -199.248118 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -498.817088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.817088 (E_RNA) where: Base-Base interactions energy: -322.258 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.371 local terms energy: -176.188012 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -365.385308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385308 (E_RNA) where: Base-Base interactions energy: -192.754 where: short stacking energy: -95.997 Base-Backbone interact. energy: -2.521 local terms energy: -170.109489 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -338.059945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059945 (E_RNA) where: Base-Base interactions energy: -172.578 where: short stacking energy: -98.320 Base-Backbone interact. energy: 0.433 local terms energy: -165.914559 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -9.539 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -323.575310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575310 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.301 local terms energy: -141.488909 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -872.364557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.364557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.364557 (E_RNA) where: Base-Base interactions energy: -589.678 where: short stacking energy: -264.038 Base-Backbone interact. energy: -0.977 local terms energy: -281.709507 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -80.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -835.086735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.086735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.086735 (E_RNA) where: Base-Base interactions energy: -577.161 where: short stacking energy: -242.260 Base-Backbone interact. energy: -1.820 local terms energy: -256.106290 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -845.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.394087 (E_RNA) where: Base-Base interactions energy: -590.564 where: short stacking energy: -237.321 Base-Backbone interact. energy: -2.813 local terms energy: -252.016928 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -72.369 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -754.501081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.501081 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -240.744 Base-Backbone interact. energy: -1.898 local terms energy: -221.885850 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -782.230019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.230019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.230019 (E_RNA) where: Base-Base interactions energy: -546.195 where: short stacking energy: -237.314 Base-Backbone interact. energy: -0.647 local terms energy: -235.388809 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -641.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.143932 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.633 local terms energy: -205.596445 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -453.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.202416 (E_RNA) where: Base-Base interactions energy: -268.316 where: short stacking energy: -141.726 Base-Backbone interact. energy: 0.980 local terms energy: -185.866417 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -35.249 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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -410.162254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.162254 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -112.156 Base-Backbone interact. energy: -1.812 local terms energy: -185.743922 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -355.182541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182541 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.512 local terms energy: -177.401174 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -320.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631976 (E_RNA) where: Base-Base interactions energy: -171.601 where: short stacking energy: -90.428 Base-Backbone interact. energy: 4.250 local terms energy: -153.280760 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -883.666149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.666149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.666149 (E_RNA) where: Base-Base interactions energy: -604.067 where: short stacking energy: -248.146 Base-Backbone interact. energy: -0.987 local terms energy: -278.612844 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -852.580304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.580304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.580304 (E_RNA) where: Base-Base interactions energy: -591.912 where: short stacking energy: -257.477 Base-Backbone interact. energy: -1.086 local terms energy: -259.582777 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -70.509 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: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -809.219737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.219737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.219737 (E_RNA) where: Base-Base interactions energy: -563.077 where: short stacking energy: -220.327 Base-Backbone interact. energy: 1.608 local terms energy: -247.750443 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -813.430665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.430665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.430665 (E_RNA) where: Base-Base interactions energy: -564.354 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.776 local terms energy: -248.300658 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -745.617046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.617046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.617046 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -216.218 Base-Backbone interact. energy: -0.504 local terms energy: -243.289980 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -65.944 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -511.043281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043281 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -147.511 Base-Backbone interact. energy: 0.233 local terms energy: -192.935946 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -612.228905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228905 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -186.511 Base-Backbone interact. energy: -2.123 local terms energy: -197.374729 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -328.655571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.655571 (E_RNA) where: Base-Base interactions energy: -167.474 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.113 local terms energy: -161.068958 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -9.848 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -372.013791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.013791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.013791 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -110.720 Base-Backbone interact. energy: -3.291 local terms energy: -147.886686 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -292.200596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.200596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.200596 (E_RNA) where: Base-Base interactions energy: -153.487 where: short stacking energy: -89.288 Base-Backbone interact. energy: -2.329 local terms energy: -136.385366 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -871.025823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.025823 (E_RNA) where: Base-Base interactions energy: -595.257 where: short stacking energy: -260.416 Base-Backbone interact. energy: -3.191 local terms energy: -272.577472 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -77.636 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -834.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.977863 (E_RNA) where: Base-Base interactions energy: -576.493 where: short stacking energy: -243.691 Base-Backbone interact. energy: -3.018 local terms energy: -255.467024 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -838.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.256996 (E_RNA) where: Base-Base interactions energy: -572.112 where: short stacking energy: -245.718 Base-Backbone interact. energy: -0.302 local terms energy: -265.842372 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -79.142 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -819.797403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.797403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.797403 (E_RNA) where: Base-Base interactions energy: -561.947 where: short stacking energy: -220.275 Base-Backbone interact. energy: -0.192 local terms energy: -257.657760 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -72.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -707.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.431280 (E_RNA) where: Base-Base interactions energy: -484.355 where: short stacking energy: -204.154 Base-Backbone interact. energy: -1.880 local terms energy: -221.196065 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -56.905 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -522.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.359694 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -171.469 Base-Backbone interact. energy: -1.975 local terms energy: -196.445970 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -622.655078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.655078 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -180.742 Base-Backbone interact. energy: -2.322 local terms energy: -206.116022 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -382.184434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.184434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.184434 (E_RNA) where: Base-Base interactions energy: -214.676 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.502 local terms energy: -167.006234 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -383.886434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.886434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886434 (E_RNA) where: Base-Base interactions energy: -213.629 where: short stacking energy: -116.176 Base-Backbone interact. energy: 0.028 local terms energy: -170.285150 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -24.613 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: 358 Temperature: 1.350000 Total energy: -297.782661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.782661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.782661 (E_RNA) where: Base-Base interactions energy: -157.719 where: short stacking energy: -91.989 Base-Backbone interact. energy: 0.250 local terms energy: -140.313309 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: 2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -891.023263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.023263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.023263 (E_RNA) where: Base-Base interactions energy: -610.418 where: short stacking energy: -255.617 Base-Backbone interact. energy: -0.247 local terms energy: -280.358136 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -80.341 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -855.119281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.119281 (E_RNA) where: Base-Base interactions energy: -595.958 where: short stacking energy: -261.131 Base-Backbone interact. energy: 1.291 local terms energy: -260.452382 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -808.772636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.772636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.772636 (E_RNA) where: Base-Base interactions energy: -556.216 where: short stacking energy: -247.510 Base-Backbone interact. energy: -1.052 local terms energy: -251.504546 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -68.402 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -816.100120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.100120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.100120 (E_RNA) where: Base-Base interactions energy: -565.632 where: short stacking energy: -224.706 Base-Backbone interact. energy: -2.978 local terms energy: -247.489973 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -64.451 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -699.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.798615 (E_RNA) where: Base-Base interactions energy: -481.133 where: short stacking energy: -220.988 Base-Backbone interact. energy: -1.997 local terms energy: -216.669422 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -54.396 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -649.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585610 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -194.072 Base-Backbone interact. energy: -1.519 local terms energy: -224.968310 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -508.470725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.470725 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -170.229 Base-Backbone interact. energy: 1.016 local terms energy: -173.625843 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.758 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: 359 Temperature: 1.250000 Total energy: -361.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.419638 (E_RNA) where: Base-Base interactions energy: -195.650 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.292 local terms energy: -165.477994 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -356.220719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.220719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.220719 (E_RNA) where: Base-Base interactions energy: -196.516 where: short stacking energy: -97.907 Base-Backbone interact. energy: -1.372 local terms energy: -158.333111 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -284.589515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589515 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -87.034 Base-Backbone interact. energy: -1.361 local terms energy: -134.791626 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -869.672121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.672121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.672121 (E_RNA) where: Base-Base interactions energy: -607.816 where: short stacking energy: -255.799 Base-Backbone interact. energy: -0.153 local terms energy: -261.703212 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -80.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -850.888223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.888223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.888223 (E_RNA) where: Base-Base interactions energy: -589.693 where: short stacking energy: -249.353 Base-Backbone interact. energy: -0.410 local terms energy: -260.785506 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -78.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -826.137737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.137737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137737 (E_RNA) where: Base-Base interactions energy: -565.863 where: short stacking energy: -243.222 Base-Backbone interact. energy: -0.848 local terms energy: -259.426861 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -797.862609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.862609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.862609 (E_RNA) where: Base-Base interactions energy: -545.719 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.515 local terms energy: -251.628659 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -698.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.054812 (E_RNA) where: Base-Base interactions energy: -467.305 where: short stacking energy: -216.169 Base-Backbone interact. energy: -0.572 local terms energy: -230.177705 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -657.554218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.554218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.554218 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -209.781 Base-Backbone interact. energy: -1.482 local terms energy: -227.068034 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -472.914691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.914691 (E_RNA) where: Base-Base interactions energy: -277.690 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.309 local terms energy: -194.915464 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -364.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387389 (E_RNA) where: Base-Base interactions energy: -198.550 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.942 local terms energy: -164.896189 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -14.942 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -285.991011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991011 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -91.246 Base-Backbone interact. energy: 2.964 local terms energy: -148.996124 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -387.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088530 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -119.308 Base-Backbone interact. energy: -1.073 local terms energy: -148.842213 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -872.884291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.884291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.884291 (E_RNA) where: Base-Base interactions energy: -602.518 where: short stacking energy: -263.778 Base-Backbone interact. energy: -1.394 local terms energy: -268.972034 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -80.307 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: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -832.342495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.342495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.342495 (E_RNA) where: Base-Base interactions energy: -571.310 where: short stacking energy: -238.060 Base-Backbone interact. energy: -0.722 local terms energy: -260.310643 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -73.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -822.503329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.503329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.503329 (E_RNA) where: Base-Base interactions energy: -551.210 where: short stacking energy: -241.810 Base-Backbone interact. energy: 0.852 local terms energy: -272.145247 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -81.513 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -808.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.095114 (E_RNA) where: Base-Base interactions energy: -568.548 where: short stacking energy: -225.632 Base-Backbone interact. energy: -0.280 local terms energy: -239.267085 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -68.479 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -728.476887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.476887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.476887 (E_RNA) where: Base-Base interactions energy: -505.061 where: short stacking energy: -212.735 Base-Backbone interact. energy: 0.229 local terms energy: -223.644055 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -665.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.547634 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -177.320 Base-Backbone interact. energy: 1.775 local terms energy: -235.097116 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -49.608 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -487.398246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.398246 (E_RNA) where: Base-Base interactions energy: -313.017 where: short stacking energy: -140.091 Base-Backbone interact. energy: -1.417 local terms energy: -172.963475 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -29.582 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: 361 Temperature: 1.250000 Total energy: -370.825675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825675 (E_RNA) where: Base-Base interactions energy: -213.035 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.351 local terms energy: -157.439329 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -291.335085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.335085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.335085 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -90.323 Base-Backbone interact. energy: -0.268 local terms energy: -148.747836 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -11.213 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -361.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594135 (E_RNA) where: Base-Base interactions energy: -205.056 where: short stacking energy: -112.887 Base-Backbone interact. energy: 0.757 local terms energy: -157.294894 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -870.851183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.851183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.851183 (E_RNA) where: Base-Base interactions energy: -612.272 where: short stacking energy: -266.096 Base-Backbone interact. energy: -2.884 local terms energy: -255.695184 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -78.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -829.894927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.894927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.894927 (E_RNA) where: Base-Base interactions energy: -582.762 where: short stacking energy: -243.954 Base-Backbone interact. energy: -1.627 local terms energy: -245.505487 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -73.220 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -822.081585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.081585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.081585 (E_RNA) where: Base-Base interactions energy: -573.921 where: short stacking energy: -230.011 Base-Backbone interact. energy: -1.592 local terms energy: -246.568251 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -788.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.848209 (E_RNA) where: Base-Base interactions energy: -532.072 where: short stacking energy: -224.691 Base-Backbone interact. energy: -1.634 local terms energy: -255.141961 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -690.597555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.597555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.597555 (E_RNA) where: Base-Base interactions energy: -470.508 where: short stacking energy: -209.336 Base-Backbone interact. energy: -0.857 local terms energy: -219.232631 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -650.055836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.055836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.055836 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -171.597 Base-Backbone interact. energy: 1.069 local terms energy: -208.016644 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -476.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225462 (E_RNA) where: Base-Base interactions energy: -291.082 where: short stacking energy: -135.709 Base-Backbone interact. energy: 1.971 local terms energy: -187.114806 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -30.668 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -346.337125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.337125 (E_RNA) where: Base-Base interactions energy: -178.564 where: short stacking energy: -110.248 Base-Backbone interact. energy: 0.893 local terms energy: -168.665769 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -422.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.629138 (E_RNA) where: Base-Base interactions energy: -232.102 where: short stacking energy: -114.276 Base-Backbone interact. energy: -1.854 local terms energy: -188.673323 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -30.856 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -274.896648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.896648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.896648 (E_RNA) where: Base-Base interactions energy: -131.731 where: short stacking energy: -95.044 Base-Backbone interact. energy: 4.722 local terms energy: -147.887488 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -862.430594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.430594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.430594 (E_RNA) where: Base-Base interactions energy: -594.605 where: short stacking energy: -257.855 Base-Backbone interact. energy: -1.116 local terms energy: -266.709475 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -77.308 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -838.926074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.926074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.926074 (E_RNA) where: Base-Base interactions energy: -582.633 where: short stacking energy: -239.749 Base-Backbone interact. energy: 1.538 local terms energy: -257.831212 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -70.154 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -810.502013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.502013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.502013 (E_RNA) where: Base-Base interactions energy: -587.628 where: short stacking energy: -236.479 Base-Backbone interact. energy: -0.482 local terms energy: -222.391112 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -797.730275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.730275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.730275 (E_RNA) where: Base-Base interactions energy: -524.199 where: short stacking energy: -217.999 Base-Backbone interact. energy: -0.484 local terms energy: -273.047614 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -73.215 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -692.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.384361 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -199.462 Base-Backbone interact. energy: -0.028 local terms energy: -232.947205 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -59.236 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -671.689555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.689555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689555 (E_RNA) where: Base-Base interactions energy: -459.513 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.924 local terms energy: -211.252923 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -30.983 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -487.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.279308 (E_RNA) where: Base-Base interactions energy: -312.498 where: short stacking energy: -147.975 Base-Backbone interact. energy: 0.355 local terms energy: -175.136290 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.389 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -405.332912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.332912 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -131.760 Base-Backbone interact. energy: -1.861 local terms energy: -170.667831 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -16.972 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: 363 Temperature: 1.300000 Total energy: -362.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.881794 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -106.681 Base-Backbone interact. energy: -1.132 local terms energy: -167.042637 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -230.940868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.940868 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.203 local terms energy: -137.176886 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -0.172 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -861.012243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.012243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.012243 (E_RNA) where: Base-Base interactions energy: -600.013 where: short stacking energy: -250.417 Base-Backbone interact. energy: -1.025 local terms energy: -259.973949 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -855.584185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.584185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.584185 (E_RNA) where: Base-Base interactions energy: -596.388 where: short stacking energy: -256.283 Base-Backbone interact. energy: -0.284 local terms energy: -258.912037 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -74.666 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -816.711297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.711297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.711297 (E_RNA) where: Base-Base interactions energy: -564.174 where: short stacking energy: -249.547 Base-Backbone interact. energy: 0.889 local terms energy: -253.426380 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -72.795 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -783.502704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.502704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.502704 (E_RNA) where: Base-Base interactions energy: -537.104 where: short stacking energy: -236.394 Base-Backbone interact. energy: -0.059 local terms energy: -246.339100 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -698.011238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.011238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.011238 (E_RNA) where: Base-Base interactions energy: -461.614 where: short stacking energy: -204.512 Base-Backbone interact. energy: -0.792 local terms energy: -235.605237 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -698.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.266060 (E_RNA) where: Base-Base interactions energy: -472.792 where: short stacking energy: -194.448 Base-Backbone interact. energy: -2.896 local terms energy: -222.577744 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -509.594238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594238 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.421 local terms energy: -177.312494 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -397.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.949743 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -123.071 Base-Backbone interact. energy: -1.960 local terms energy: -161.059432 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -324.974284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.974284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974284 (E_RNA) where: Base-Base interactions energy: -174.721 where: short stacking energy: -99.845 Base-Backbone interact. energy: 0.631 local terms energy: -150.884785 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -210.761797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.761797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.761797 (E_RNA) where: Base-Base interactions energy: -113.047 where: short stacking energy: -67.893 Base-Backbone interact. energy: -3.240 local terms energy: -94.474923 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 14.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -865.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.570958 (E_RNA) where: Base-Base interactions energy: -603.285 where: short stacking energy: -242.616 Base-Backbone interact. energy: -2.078 local terms energy: -260.207799 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -853.970461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.970461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.970461 (E_RNA) where: Base-Base interactions energy: -581.139 where: short stacking energy: -249.934 Base-Backbone interact. energy: -0.884 local terms energy: -271.947425 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -55.375 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -79.564 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: 365 Temperature: 1.000000 Total energy: -838.630810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.630810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.630810 (E_RNA) where: Base-Base interactions energy: -574.080 where: short stacking energy: -240.942 Base-Backbone interact. energy: -0.014 local terms energy: -264.537558 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -74.447 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -774.656002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.656002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.656002 (E_RNA) where: Base-Base interactions energy: -531.040 where: short stacking energy: -236.643 Base-Backbone interact. energy: 0.888 local terms energy: -244.504390 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -72.377 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -730.401067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.401067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.401067 (E_RNA) where: Base-Base interactions energy: -489.536 where: short stacking energy: -217.948 Base-Backbone interact. energy: -2.757 local terms energy: -238.107450 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -692.833037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.833037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833037 (E_RNA) where: Base-Base interactions energy: -473.016 where: short stacking energy: -196.562 Base-Backbone interact. energy: -1.396 local terms energy: -218.421569 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -23.058 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865808 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.799 local terms energy: -192.072534 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -443.287152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.287152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.287152 (E_RNA) where: Base-Base interactions energy: -273.291 where: short stacking energy: -114.990 Base-Backbone interact. energy: -3.249 local terms energy: -166.747404 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -328.237680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.237680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.237680 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -87.211 Base-Backbone interact. energy: -1.398 local terms energy: -142.881470 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -229.568883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.568883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568883 (E_RNA) where: Base-Base interactions energy: -91.231 where: short stacking energy: -83.556 Base-Backbone interact. energy: 0.801 local terms energy: -139.139022 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -847.479482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.479482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.479482 (E_RNA) where: Base-Base interactions energy: -589.660 where: short stacking energy: -234.757 Base-Backbone interact. energy: -1.242 local terms energy: -256.577748 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -851.858346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.858346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.858346 (E_RNA) where: Base-Base interactions energy: -579.077 where: short stacking energy: -252.076 Base-Backbone interact. energy: -0.482 local terms energy: -272.299521 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -795.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.957360 (E_RNA) where: Base-Base interactions energy: -551.276 where: short stacking energy: -238.808 Base-Backbone interact. energy: 0.606 local terms energy: -245.286755 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -814.157781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.157781 (E_RNA) where: Base-Base interactions energy: -573.098 where: short stacking energy: -240.026 Base-Backbone interact. energy: 1.133 local terms energy: -242.192707 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -77.719 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -709.945382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.945382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.945382 (E_RNA) where: Base-Base interactions energy: -467.688 where: short stacking energy: -210.465 Base-Backbone interact. energy: -2.632 local terms energy: -239.625419 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -672.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.825414 (E_RNA) where: Base-Base interactions energy: -463.065 where: short stacking energy: -184.333 Base-Backbone interact. energy: -1.673 local terms energy: -208.087497 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -54.560 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -597.349414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349414 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -193.284 Base-Backbone interact. energy: 0.561 local terms energy: -216.865666 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -55.742 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -471.231336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.231336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.231336 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -138.991 Base-Backbone interact. energy: 1.469 local terms energy: -174.474114 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -348.477195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.477195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.477195 (E_RNA) where: Base-Base interactions energy: -197.605 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.129 local terms energy: -150.743672 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -8.057 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -229.436175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436175 (E_RNA) where: Base-Base interactions energy: -95.427 where: short stacking energy: -65.194 Base-Backbone interact. energy: -1.350 local terms energy: -132.659338 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: 9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -861.013804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.013804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.013804 (E_RNA) where: Base-Base interactions energy: -585.027 where: short stacking energy: -236.619 Base-Backbone interact. energy: -0.910 local terms energy: -275.076694 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -71.987 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: 367 Temperature: 0.950000 Total energy: -841.413243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.413243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.413243 (E_RNA) where: Base-Base interactions energy: -585.160 where: short stacking energy: -242.323 Base-Backbone interact. energy: -1.282 local terms energy: -254.971407 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -804.468635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.468635 (E_RNA) where: Base-Base interactions energy: -542.857 where: short stacking energy: -241.811 Base-Backbone interact. energy: -0.101 local terms energy: -261.510680 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -822.391386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.391386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.391386 (E_RNA) where: Base-Base interactions energy: -580.539 where: short stacking energy: -258.453 Base-Backbone interact. energy: 0.338 local terms energy: -242.190300 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -74.146 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -733.717984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.717984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.717984 (E_RNA) where: Base-Base interactions energy: -503.587 where: short stacking energy: -221.886 Base-Backbone interact. energy: -0.479 local terms energy: -229.652348 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -53.960 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -688.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.577145 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -204.167 Base-Backbone interact. energy: -1.794 local terms energy: -206.840124 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.580 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -543.271712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271712 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.636 local terms energy: -185.515695 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -39.192 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -467.840607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840607 (E_RNA) where: Base-Base interactions energy: -278.714 where: short stacking energy: -136.162 Base-Backbone interact. energy: 1.464 local terms energy: -190.590045 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -333.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.113840 (E_RNA) where: Base-Base interactions energy: -162.946 where: short stacking energy: -89.639 Base-Backbone interact. energy: -1.425 local terms energy: -168.743387 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -345.441571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.441571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441571 (E_RNA) where: Base-Base interactions energy: -181.903 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.896 local terms energy: -162.642581 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -7.614 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -877.612661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.612661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.612661 (E_RNA) where: Base-Base interactions energy: -598.351 where: short stacking energy: -246.271 Base-Backbone interact. energy: -0.872 local terms energy: -278.389971 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -833.331644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.331644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.331644 (E_RNA) where: Base-Base interactions energy: -575.394 where: short stacking energy: -230.910 Base-Backbone interact. energy: 0.042 local terms energy: -257.979375 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -818.423119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.423119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.423119 (E_RNA) where: Base-Base interactions energy: -555.106 where: short stacking energy: -231.799 Base-Backbone interact. energy: -2.106 local terms energy: -261.211020 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -76.862 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -824.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.252883 (E_RNA) where: Base-Base interactions energy: -569.094 where: short stacking energy: -253.043 Base-Backbone interact. energy: -0.042 local terms energy: -255.116861 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -702.253490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253490 (E_RNA) where: Base-Base interactions energy: -477.849 where: short stacking energy: -220.177 Base-Backbone interact. energy: -0.580 local terms energy: -223.824561 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -61.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -701.781669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.781669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.781669 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -198.560 Base-Backbone interact. energy: -1.137 local terms energy: -219.245402 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -539.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804934 (E_RNA) where: Base-Base interactions energy: -329.170 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.544 local terms energy: -210.091364 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -39.128 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -416.644821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.644821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.644821 (E_RNA) where: Base-Base interactions energy: -253.007 where: short stacking energy: -129.769 Base-Backbone interact. energy: -1.494 local terms energy: -162.143553 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -424.530278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.530278 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -145.066 Base-Backbone interact. energy: 6.469 local terms energy: -181.279860 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -27.987 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: 368 Temperature: 1.350000 Total energy: -313.654362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.654362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.654362 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -87.703 Base-Backbone interact. energy: -2.319 local terms energy: -132.405700 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -3.745 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -866.818112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.818112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.818112 (E_RNA) where: Base-Base interactions energy: -608.706 where: short stacking energy: -260.695 Base-Backbone interact. energy: -0.685 local terms energy: -257.426477 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -73.281 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -832.270419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.270419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.270419 (E_RNA) where: Base-Base interactions energy: -566.490 where: short stacking energy: -232.143 Base-Backbone interact. energy: -0.660 local terms energy: -265.121267 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -807.183785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.183785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.183785 (E_RNA) where: Base-Base interactions energy: -537.214 where: short stacking energy: -230.391 Base-Backbone interact. energy: -0.738 local terms energy: -269.232283 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -803.756170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.756170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.756170 (E_RNA) where: Base-Base interactions energy: -547.138 where: short stacking energy: -235.853 Base-Backbone interact. energy: -1.310 local terms energy: -255.308738 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -703.478948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.478948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.478948 (E_RNA) where: Base-Base interactions energy: -487.293 where: short stacking energy: -217.678 Base-Backbone interact. energy: 2.470 local terms energy: -218.655355 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -687.907992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.907992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.907992 (E_RNA) where: Base-Base interactions energy: -470.404 where: short stacking energy: -203.591 Base-Backbone interact. energy: -1.238 local terms energy: -216.265659 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -536.941441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941441 (E_RNA) where: Base-Base interactions energy: -358.025 where: short stacking energy: -168.725 Base-Backbone interact. energy: 3.018 local terms energy: -181.934123 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -432.912334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.912334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.912334 (E_RNA) where: Base-Base interactions energy: -254.534 where: short stacking energy: -129.233 Base-Backbone interact. energy: 6.121 local terms energy: -184.499376 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -384.047386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047386 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -110.487 Base-Backbone interact. energy: 2.922 local terms energy: -180.266708 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -16.199 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -301.463503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.463503 (E_RNA) where: Base-Base interactions energy: -169.750 where: short stacking energy: -94.977 Base-Backbone interact. energy: 0.596 local terms energy: -132.309766 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -854.901546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.901546 (E_RNA) where: Base-Base interactions energy: -595.417 where: short stacking energy: -247.821 Base-Backbone interact. energy: 1.393 local terms energy: -260.877472 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -72.566 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -826.811406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.811406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.811406 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -242.027 Base-Backbone interact. energy: -2.006 local terms energy: -249.673405 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -828.328865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.328865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.328865 (E_RNA) where: Base-Base interactions energy: -567.809 where: short stacking energy: -259.661 Base-Backbone interact. energy: 0.255 local terms energy: -260.775321 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -794.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.453101 (E_RNA) where: Base-Base interactions energy: -547.887 where: short stacking energy: -228.657 Base-Backbone interact. energy: -1.116 local terms energy: -245.450231 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -74.453 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -713.897931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.897931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.897931 (E_RNA) where: Base-Base interactions energy: -473.927 where: short stacking energy: -200.883 Base-Backbone interact. energy: 0.272 local terms energy: -240.242406 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -56.965 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -672.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.161614 (E_RNA) where: Base-Base interactions energy: -457.461 where: short stacking energy: -188.034 Base-Backbone interact. energy: -0.955 local terms energy: -213.745540 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -51.508 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: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.279378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.279378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279378 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -174.640 Base-Backbone interact. energy: 0.309 local terms energy: -198.163009 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -44.247 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -416.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.102127 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -122.055 Base-Backbone interact. energy: 1.519 local terms energy: -186.489949 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -373.024555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.024555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.024555 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -100.507 Base-Backbone interact. energy: -1.504 local terms energy: -152.044484 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -300.687761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.687761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.687761 (E_RNA) where: Base-Base interactions energy: -158.200 where: short stacking energy: -87.945 Base-Backbone interact. energy: 9.363 local terms energy: -151.850284 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -872.261658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.261658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.261658 (E_RNA) where: Base-Base interactions energy: -591.768 where: short stacking energy: -258.680 Base-Backbone interact. energy: -3.254 local terms energy: -277.240378 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -845.574235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.574235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.574235 (E_RNA) where: Base-Base interactions energy: -595.710 where: short stacking energy: -254.414 Base-Backbone interact. energy: -0.505 local terms energy: -249.358842 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -837.815490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.815490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.815490 (E_RNA) where: Base-Base interactions energy: -568.178 where: short stacking energy: -238.186 Base-Backbone interact. energy: 0.148 local terms energy: -269.784697 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -77.626 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -753.704084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.704084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.704084 (E_RNA) where: Base-Base interactions energy: -526.283 where: short stacking energy: -211.200 Base-Backbone interact. energy: -1.901 local terms energy: -225.520733 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -706.647516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.647516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647516 (E_RNA) where: Base-Base interactions energy: -480.185 where: short stacking energy: -226.118 Base-Backbone interact. energy: -0.493 local terms energy: -225.969599 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -69.997 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -668.996829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.996829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.996829 (E_RNA) where: Base-Base interactions energy: -464.707 where: short stacking energy: -202.385 Base-Backbone interact. energy: 0.522 local terms energy: -204.812314 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.483 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -559.395835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395835 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.872 local terms energy: -202.517358 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -426.268615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268615 (E_RNA) where: Base-Base interactions energy: -260.077 where: short stacking energy: -131.796 Base-Backbone interact. energy: 1.073 local terms energy: -167.264767 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -31.321 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -357.798205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.798205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.798205 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -108.485 Base-Backbone interact. energy: -1.298 local terms energy: -176.801634 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -305.167644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.167644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.167644 (E_RNA) where: Base-Base interactions energy: -148.228 where: short stacking energy: -79.053 Base-Backbone interact. energy: -2.244 local terms energy: -154.695644 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -856.656294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.656294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.656294 (E_RNA) where: Base-Base interactions energy: -591.409 where: short stacking energy: -251.882 Base-Backbone interact. energy: -0.045 local terms energy: -265.202840 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -837.051191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.051191 (E_RNA) where: Base-Base interactions energy: -561.140 where: short stacking energy: -242.342 Base-Backbone interact. energy: 0.798 local terms energy: -276.709836 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -76.131 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -835.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.190673 (E_RNA) where: Base-Base interactions energy: -568.183 where: short stacking energy: -255.207 Base-Backbone interact. energy: -0.193 local terms energy: -266.815125 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -79.471 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -769.535320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.535320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.535320 (E_RNA) where: Base-Base interactions energy: -536.726 where: short stacking energy: -228.325 Base-Backbone interact. energy: -0.700 local terms energy: -232.109128 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -67.925 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -708.938958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.938958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938958 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -207.438 Base-Backbone interact. energy: -2.632 local terms energy: -238.908239 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -695.164373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.164373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.164373 (E_RNA) where: Base-Base interactions energy: -466.010 where: short stacking energy: -216.927 Base-Backbone interact. energy: -1.352 local terms energy: -227.802382 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -60.825 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.473160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.473160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473160 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -172.962 Base-Backbone interact. energy: -1.358 local terms energy: -197.835793 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -26.197 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -421.829774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.829774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829774 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -118.998 Base-Backbone interact. energy: 1.553 local terms energy: -189.467592 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -25.203 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -343.980443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980443 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -116.486 Base-Backbone interact. energy: 4.397 local terms energy: -153.116953 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -307.822572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.822572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822572 (E_RNA) where: Base-Base interactions energy: -156.611 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.570 local terms energy: -150.642290 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -871.649747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.649747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.649747 (E_RNA) where: Base-Base interactions energy: -613.801 where: short stacking energy: -271.872 Base-Backbone interact. energy: -1.086 local terms energy: -256.763622 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -72.125 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: 373 Temperature: 0.950000 Total energy: -848.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.941955 (E_RNA) where: Base-Base interactions energy: -572.621 where: short stacking energy: -249.776 Base-Backbone interact. energy: -2.236 local terms energy: -274.085505 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -831.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.636387 (E_RNA) where: Base-Base interactions energy: -574.853 where: short stacking energy: -243.694 Base-Backbone interact. energy: -0.697 local terms energy: -256.086054 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -68.460 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: 373 Temperature: 1.050000 Total energy: -766.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.201451 (E_RNA) where: Base-Base interactions energy: -540.997 where: short stacking energy: -220.958 Base-Backbone interact. energy: -1.751 local terms energy: -223.453347 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -683.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.262952 (E_RNA) where: Base-Base interactions energy: -474.446 where: short stacking energy: -195.601 Base-Backbone interact. energy: 0.543 local terms energy: -209.360170 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -689.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.238275 (E_RNA) where: Base-Base interactions energy: -470.814 where: short stacking energy: -195.470 Base-Backbone interact. energy: -1.026 local terms energy: -217.398677 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -551.206547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206547 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -160.925 Base-Backbone interact. energy: 2.562 local terms energy: -195.794428 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -353.923262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.923262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.923262 (E_RNA) where: Base-Base interactions energy: -176.626 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.672 local terms energy: -176.624995 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -15.427 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -408.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.343414 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.154 local terms energy: -171.614356 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -34.747 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -301.549164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.549164 (E_RNA) where: Base-Base interactions energy: -146.546 where: short stacking energy: -93.883 Base-Backbone interact. energy: -3.405 local terms energy: -151.597612 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -4.657 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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -885.208570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.208570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.208570 (E_RNA) where: Base-Base interactions energy: -618.462 where: short stacking energy: -268.973 Base-Backbone interact. energy: -1.186 local terms energy: -265.560675 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -858.954214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.954214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.954214 (E_RNA) where: Base-Base interactions energy: -582.954 where: short stacking energy: -263.747 Base-Backbone interact. energy: -1.710 local terms energy: -274.289657 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -820.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.694554 (E_RNA) where: Base-Base interactions energy: -591.802 where: short stacking energy: -240.036 Base-Backbone interact. energy: -0.544 local terms energy: -228.348861 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -64.819 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -772.632313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.632313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.632313 (E_RNA) where: Base-Base interactions energy: -519.785 where: short stacking energy: -206.038 Base-Backbone interact. energy: -1.264 local terms energy: -251.583315 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -720.186429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186429 (E_RNA) where: Base-Base interactions energy: -496.019 where: short stacking energy: -210.160 Base-Backbone interact. energy: -2.222 local terms energy: -221.944640 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -646.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926657 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -190.318 Base-Backbone interact. energy: -1.891 local terms energy: -200.482798 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -525.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444541 (E_RNA) where: Base-Base interactions energy: -331.879 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.733 local terms energy: -192.832412 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -24.551 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -346.840161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.840161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.840161 (E_RNA) where: Base-Base interactions energy: -184.433 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.191 local terms energy: -162.216657 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -14.926 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -389.634304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.634304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.634304 (E_RNA) where: Base-Base interactions energy: -222.269 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.543 local terms energy: -166.822532 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -293.835654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.835654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.835654 (E_RNA) where: Base-Base interactions energy: -145.120 where: short stacking energy: -83.205 Base-Backbone interact. energy: 0.074 local terms energy: -148.790103 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -2.067 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -872.947836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.947836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.947836 (E_RNA) where: Base-Base interactions energy: -599.851 where: short stacking energy: -256.676 Base-Backbone interact. energy: -0.991 local terms energy: -272.105668 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -80.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -855.706046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.706046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.706046 (E_RNA) where: Base-Base interactions energy: -583.182 where: short stacking energy: -264.552 Base-Backbone interact. energy: -0.212 local terms energy: -272.312461 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -83.831 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -823.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.950378 (E_RNA) where: Base-Base interactions energy: -581.297 where: short stacking energy: -221.998 Base-Backbone interact. energy: -0.683 local terms energy: -241.970887 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -64.823 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: 375 Temperature: 1.050000 Total energy: -759.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.163184 (E_RNA) where: Base-Base interactions energy: -516.096 where: short stacking energy: -214.484 Base-Backbone interact. energy: -1.236 local terms energy: -241.830537 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -739.156211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.156211 (E_RNA) where: Base-Base interactions energy: -507.633 where: short stacking energy: -231.692 Base-Backbone interact. energy: -1.162 local terms energy: -230.361201 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -626.880845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.880845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.880845 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -177.896 Base-Backbone interact. energy: -3.105 local terms energy: -220.190435 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -566.243297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243297 (E_RNA) where: Base-Base interactions energy: -352.913 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.115 local terms energy: -213.214573 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -460.207805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207805 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -136.224 Base-Backbone interact. energy: -1.051 local terms energy: -182.753813 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -29.316 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -300.577104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.577104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.577104 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -81.435 Base-Backbone interact. energy: 0.077 local terms energy: -166.997723 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -7.215 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -287.041036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041036 (E_RNA) where: Base-Base interactions energy: -139.720 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.869 local terms energy: -146.452273 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: 4.470 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -869.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.054216 (E_RNA) where: Base-Base interactions energy: -600.034 where: short stacking energy: -257.663 Base-Backbone interact. energy: -1.143 local terms energy: -267.877186 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -839.795027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.795027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.795027 (E_RNA) where: Base-Base interactions energy: -568.770 where: short stacking energy: -228.465 Base-Backbone interact. energy: -0.133 local terms energy: -270.892727 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -71.037 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -816.018078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.018078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.018078 (E_RNA) where: Base-Base interactions energy: -565.302 where: short stacking energy: -223.994 Base-Backbone interact. energy: -1.741 local terms energy: -248.974700 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -70.222 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -766.912271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.912271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.912271 (E_RNA) where: Base-Base interactions energy: -512.922 where: short stacking energy: -223.452 Base-Backbone interact. energy: -1.621 local terms energy: -252.369364 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -710.704601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.704601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.704601 (E_RNA) where: Base-Base interactions energy: -485.641 where: short stacking energy: -214.260 Base-Backbone interact. energy: -1.874 local terms energy: -223.189387 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -583.264496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264496 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.758 local terms energy: -195.731017 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -547.011473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011473 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -154.126 Base-Backbone interact. energy: -1.249 local terms energy: -198.878899 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -480.725596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.725596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.725596 (E_RNA) where: Base-Base interactions energy: -302.578 where: short stacking energy: -152.433 Base-Backbone interact. energy: 0.548 local terms energy: -178.694762 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -33.372 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -371.716940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716940 (E_RNA) where: Base-Base interactions energy: -194.955 where: short stacking energy: -104.965 Base-Backbone interact. energy: -2.121 local terms energy: -174.640764 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -27.095 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -312.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.755401 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -92.812 Base-Backbone interact. energy: 3.052 local terms energy: -167.618007 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -882.552604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.552604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.552604 (E_RNA) where: Base-Base interactions energy: -614.330 where: short stacking energy: -266.365 Base-Backbone interact. energy: -3.563 local terms energy: -264.658761 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -77.605 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -848.482313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.482313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.482313 (E_RNA) where: Base-Base interactions energy: -586.796 where: short stacking energy: -243.153 Base-Backbone interact. energy: -2.971 local terms energy: -258.715168 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -823.717474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.717474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.717474 (E_RNA) where: Base-Base interactions energy: -562.631 where: short stacking energy: -228.417 Base-Backbone interact. energy: -2.185 local terms energy: -258.901378 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -77.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -774.357661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.357661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.357661 (E_RNA) where: Base-Base interactions energy: -526.311 where: short stacking energy: -211.439 Base-Backbone interact. energy: -1.890 local terms energy: -246.156351 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -716.162471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.162471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.162471 (E_RNA) where: Base-Base interactions energy: -481.681 where: short stacking energy: -213.821 Base-Backbone interact. energy: -1.666 local terms energy: -232.814883 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -589.304355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304355 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.911 local terms energy: -198.505317 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -34.728 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: 377 Temperature: 1.200000 Total energy: -535.218189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.218189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218189 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.739 local terms energy: -185.565041 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.875 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -469.740103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740103 (E_RNA) where: Base-Base interactions energy: -292.412 where: short stacking energy: -152.995 Base-Backbone interact. energy: -1.603 local terms energy: -175.725371 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -330.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.820187 (E_RNA) where: Base-Base interactions energy: -187.248 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.503 local terms energy: -143.069128 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -298.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.259557 (E_RNA) where: Base-Base interactions energy: -141.946 where: short stacking energy: -65.195 Base-Backbone interact. energy: 1.681 local terms energy: -157.993942 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -11.707 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -856.492348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.492348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.492348 (E_RNA) where: Base-Base interactions energy: -583.230 where: short stacking energy: -248.217 Base-Backbone interact. energy: 1.198 local terms energy: -274.460061 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -73.829 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -853.568809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.568809 (E_RNA) where: Base-Base interactions energy: -589.671 where: short stacking energy: -260.786 Base-Backbone interact. energy: -0.043 local terms energy: -263.854577 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -79.366 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -819.700712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.700712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.700712 (E_RNA) where: Base-Base interactions energy: -542.520 where: short stacking energy: -227.737 Base-Backbone interact. energy: 0.017 local terms energy: -277.197600 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -76.403 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -805.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.689851 (E_RNA) where: Base-Base interactions energy: -563.362 where: short stacking energy: -233.372 Base-Backbone interact. energy: -2.027 local terms energy: -240.300823 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -755.402431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.402431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.402431 (E_RNA) where: Base-Base interactions energy: -506.461 where: short stacking energy: -226.472 Base-Backbone interact. energy: -0.899 local terms energy: -248.041626 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -630.880415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880415 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -168.784 Base-Backbone interact. energy: -1.624 local terms energy: -205.578127 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -39.262 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -539.462502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462502 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -132.852 Base-Backbone interact. energy: 2.114 local terms energy: -190.540405 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -21.012 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -456.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652831 (E_RNA) where: Base-Base interactions energy: -269.519 where: short stacking energy: -137.400 Base-Backbone interact. energy: -1.435 local terms energy: -185.698982 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -25.564 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -326.862415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.862415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.862415 (E_RNA) where: Base-Base interactions energy: -161.479 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.214 local terms energy: -165.169481 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -308.662753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.662753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662753 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -111.851 Base-Backbone interact. energy: 2.215 local terms energy: -148.587809 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -854.186866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.186866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.186866 (E_RNA) where: Base-Base interactions energy: -589.944 where: short stacking energy: -243.629 Base-Backbone interact. energy: -0.984 local terms energy: -263.258683 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -843.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.159371 (E_RNA) where: Base-Base interactions energy: -584.301 where: short stacking energy: -237.201 Base-Backbone interact. energy: -0.964 local terms energy: -257.894409 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -818.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.157936 (E_RNA) where: Base-Base interactions energy: -562.573 where: short stacking energy: -238.246 Base-Backbone interact. energy: -0.773 local terms energy: -254.812352 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -774.109793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.109793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.109793 (E_RNA) where: Base-Base interactions energy: -527.243 where: short stacking energy: -225.099 Base-Backbone interact. energy: -0.635 local terms energy: -246.232112 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -776.817365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.817365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.817365 (E_RNA) where: Base-Base interactions energy: -543.192 where: short stacking energy: -234.010 Base-Backbone interact. energy: -3.146 local terms energy: -230.479469 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -67.796 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -632.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.978042 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -178.389 Base-Backbone interact. energy: -2.236 local terms energy: -207.030616 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -492.629625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.629625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.629625 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.128 local terms energy: -214.237199 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -483.657590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.657590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.657590 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -148.958 Base-Backbone interact. energy: 4.029 local terms energy: -189.175511 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -332.916308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.916308 (E_RNA) where: Base-Base interactions energy: -172.738 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.139 local terms energy: -160.039252 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -15.339 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -305.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.441624 (E_RNA) where: Base-Base interactions energy: -162.106 where: short stacking energy: -88.757 Base-Backbone interact. energy: -1.155 local terms energy: -142.180347 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -868.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.678043 (E_RNA) where: Base-Base interactions energy: -607.402 where: short stacking energy: -260.059 Base-Backbone interact. energy: -0.699 local terms energy: -260.576475 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -848.562130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.562130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.562130 (E_RNA) where: Base-Base interactions energy: -583.639 where: short stacking energy: -247.604 Base-Backbone interact. energy: -0.065 local terms energy: -264.857702 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -73.177 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -797.502430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.502430 (E_RNA) where: Base-Base interactions energy: -529.392 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.959 local terms energy: -267.152169 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -794.716993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.716993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.716993 (E_RNA) where: Base-Base interactions energy: -539.197 where: short stacking energy: -221.661 Base-Backbone interact. energy: -2.074 local terms energy: -253.445684 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -72.371 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -766.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.251754 (E_RNA) where: Base-Base interactions energy: -517.542 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.300 local terms energy: -248.410565 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -629.116420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.116420 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -171.375 Base-Backbone interact. energy: -1.152 local terms energy: -196.313734 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -485.788944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.788944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.788944 (E_RNA) where: Base-Base interactions energy: -286.364 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.155 local terms energy: -199.270352 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -450.449623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.449623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.449623 (E_RNA) where: Base-Base interactions energy: -286.469 where: short stacking energy: -130.060 Base-Backbone interact. energy: -1.328 local terms energy: -162.652602 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -21.024 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -394.947478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.947478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.947478 (E_RNA) where: Base-Base interactions energy: -233.701 where: short stacking energy: -116.600 Base-Backbone interact. energy: 2.211 local terms energy: -163.457618 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -12.919 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -301.129882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.129882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.129882 (E_RNA) where: Base-Base interactions energy: -151.007 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.080 local terms energy: -150.042234 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -859.639942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.639942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.639942 (E_RNA) where: Base-Base interactions energy: -595.000 where: short stacking energy: -256.173 Base-Backbone interact. energy: -1.066 local terms energy: -263.574039 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -860.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.003349 (E_RNA) where: Base-Base interactions energy: -584.314 where: short stacking energy: -258.823 Base-Backbone interact. energy: -1.123 local terms energy: -274.566032 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -789.764886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.764886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.764886 (E_RNA) where: Base-Base interactions energy: -542.859 where: short stacking energy: -235.657 Base-Backbone interact. energy: -0.756 local terms energy: -246.149933 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -63.421 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -806.153930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.153930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.153930 (E_RNA) where: Base-Base interactions energy: -564.935 where: short stacking energy: -248.521 Base-Backbone interact. energy: -2.365 local terms energy: -238.853792 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -770.324405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.324405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.324405 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -229.545 Base-Backbone interact. energy: -2.400 local terms energy: -237.437147 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -622.512003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.512003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.512003 (E_RNA) where: Base-Base interactions energy: -449.787 where: short stacking energy: -185.234 Base-Backbone interact. energy: -0.561 local terms energy: -172.163494 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -52.474 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -490.712987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712987 (E_RNA) where: Base-Base interactions energy: -290.858 where: short stacking energy: -137.950 Base-Backbone interact. energy: 0.539 local terms energy: -200.394700 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -414.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.816702 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -113.654 Base-Backbone interact. energy: 4.731 local terms energy: -173.878619 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -359.081274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.081274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.081274 (E_RNA) where: Base-Base interactions energy: -197.343 where: short stacking energy: -106.618 Base-Backbone interact. energy: 0.805 local terms energy: -162.543031 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -322.661986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661986 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -95.196 Base-Backbone interact. energy: -1.848 local terms energy: -156.954077 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -870.567323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.567323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.567323 (E_RNA) where: Base-Base interactions energy: -603.504 where: short stacking energy: -248.591 Base-Backbone interact. energy: -0.729 local terms energy: -266.334789 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -851.022441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.022441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.022441 (E_RNA) where: Base-Base interactions energy: -580.138 where: short stacking energy: -222.525 Base-Backbone interact. energy: -2.654 local terms energy: -268.230131 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -829.643557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.643557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.643557 (E_RNA) where: Base-Base interactions energy: -571.275 where: short stacking energy: -236.020 Base-Backbone interact. energy: -2.460 local terms energy: -255.908467 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -71.005 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -763.458828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.458828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.458828 (E_RNA) where: Base-Base interactions energy: -524.832 where: short stacking energy: -231.315 Base-Backbone interact. energy: 1.117 local terms energy: -239.743894 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -64.068 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -776.285029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.285029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.285029 (E_RNA) where: Base-Base interactions energy: -530.775 where: short stacking energy: -226.821 Base-Backbone interact. energy: -2.973 local terms energy: -242.537112 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -687.006754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006754 (E_RNA) where: Base-Base interactions energy: -485.025 where: short stacking energy: -207.067 Base-Backbone interact. energy: -0.997 local terms energy: -200.984948 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -54.928 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -474.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.273709 (E_RNA) where: Base-Base interactions energy: -280.368 where: short stacking energy: -145.512 Base-Backbone interact. energy: 1.460 local terms energy: -195.365412 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -40.859 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -454.903103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.903103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.903103 (E_RNA) where: Base-Base interactions energy: -279.660 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.113 local terms energy: -175.130239 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -351.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168633 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -115.953 Base-Backbone interact. energy: -1.192 local terms energy: -161.541770 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -327.725323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.725323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.725323 (E_RNA) where: Base-Base interactions energy: -189.879 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.258 local terms energy: -137.588243 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -7.788 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -871.585179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.585179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.585179 (E_RNA) where: Base-Base interactions energy: -595.519 where: short stacking energy: -262.940 Base-Backbone interact. energy: -0.186 local terms energy: -275.880321 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -850.361168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.361168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.361168 (E_RNA) where: Base-Base interactions energy: -577.518 where: short stacking energy: -239.672 Base-Backbone interact. energy: -0.362 local terms energy: -272.480882 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -43.752 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -835.939893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.939893 (E_RNA) where: Base-Base interactions energy: -581.381 where: short stacking energy: -261.455 Base-Backbone interact. energy: -1.427 local terms energy: -253.131279 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -782.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.900664 (E_RNA) where: Base-Base interactions energy: -540.695 where: short stacking energy: -232.981 Base-Backbone interact. energy: -2.269 local terms energy: -239.936221 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -63.471 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -740.549554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.549554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.549554 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -222.612 Base-Backbone interact. energy: -0.429 local terms energy: -244.424662 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -631.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.779169 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -175.650 Base-Backbone interact. energy: -2.000 local terms energy: -206.526240 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -516.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731745 (E_RNA) where: Base-Base interactions energy: -309.047 where: short stacking energy: -156.061 Base-Backbone interact. energy: -1.637 local terms energy: -206.047459 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -35.371 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -363.814315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814315 (E_RNA) where: Base-Base interactions energy: -169.204 where: short stacking energy: -98.407 Base-Backbone interact. energy: -1.200 local terms energy: -193.409442 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -15.921 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -389.772736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772736 (E_RNA) where: Base-Base interactions energy: -223.408 where: short stacking energy: -121.308 Base-Backbone interact. energy: -2.013 local terms energy: -164.351838 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -318.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.730012 (E_RNA) where: Base-Base interactions energy: -164.812 where: short stacking energy: -108.997 Base-Backbone interact. energy: 2.841 local terms energy: -156.759346 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -8.653 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -865.596333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.596333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.596333 (E_RNA) where: Base-Base interactions energy: -593.917 where: short stacking energy: -259.704 Base-Backbone interact. energy: 0.662 local terms energy: -272.340491 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -845.226394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.226394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.226394 (E_RNA) where: Base-Base interactions energy: -581.384 where: short stacking energy: -254.483 Base-Backbone interact. energy: -0.571 local terms energy: -263.270725 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -814.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.873120 (E_RNA) where: Base-Base interactions energy: -551.194 where: short stacking energy: -241.884 Base-Backbone interact. energy: -1.406 local terms energy: -262.272867 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -68.971 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -816.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.463951 (E_RNA) where: Base-Base interactions energy: -564.390 where: short stacking energy: -242.823 Base-Backbone interact. energy: -2.279 local terms energy: -249.795587 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -748.139723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.139723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.139723 (E_RNA) where: Base-Base interactions energy: -498.381 where: short stacking energy: -234.364 Base-Backbone interact. energy: -0.306 local terms energy: -249.452820 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -67.674 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -641.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813343 (E_RNA) where: Base-Base interactions energy: -451.233 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.089 local terms energy: -190.491347 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -40.420 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -485.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998026 (E_RNA) where: Base-Base interactions energy: -308.099 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.461 local terms energy: -177.437730 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -348.697526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697526 (E_RNA) where: Base-Base interactions energy: -188.273 where: short stacking energy: -101.044 Base-Backbone interact. energy: 1.353 local terms energy: -161.778151 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -423.398500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.398500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.398500 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.659 local terms energy: -162.962051 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -312.611118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.611118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.611118 (E_RNA) where: Base-Base interactions energy: -161.202 where: short stacking energy: -89.271 Base-Backbone interact. energy: -1.274 local terms energy: -150.135576 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -873.581069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.581069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.581069 (E_RNA) where: Base-Base interactions energy: -596.790 where: short stacking energy: -252.722 Base-Backbone interact. energy: -0.895 local terms energy: -275.895933 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -861.255715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.255715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.255715 (E_RNA) where: Base-Base interactions energy: -601.847 where: short stacking energy: -245.636 Base-Backbone interact. energy: -0.167 local terms energy: -259.241346 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -813.368754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.368754 (E_RNA) where: Base-Base interactions energy: -544.681 where: short stacking energy: -244.772 Base-Backbone interact. energy: -1.791 local terms energy: -266.896581 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -73.423 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -830.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.604678 (E_RNA) where: Base-Base interactions energy: -572.539 where: short stacking energy: -247.926 Base-Backbone interact. energy: -3.709 local terms energy: -254.355852 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -69.317 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -719.067409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.067409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.067409 (E_RNA) where: Base-Base interactions energy: -488.807 where: short stacking energy: -207.684 Base-Backbone interact. energy: 0.560 local terms energy: -230.820567 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -651.672824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.672824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.672824 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -187.543 Base-Backbone interact. energy: -0.624 local terms energy: -202.495993 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -496.381687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.381687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381687 (E_RNA) where: Base-Base interactions energy: -314.593 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.427 local terms energy: -181.361299 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -467.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699474 (E_RNA) where: Base-Base interactions energy: -283.245 where: short stacking energy: -132.667 Base-Backbone interact. energy: -1.745 local terms energy: -182.710168 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -344.447681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447681 (E_RNA) where: Base-Base interactions energy: -188.430 where: short stacking energy: -105.997 Base-Backbone interact. energy: -1.923 local terms energy: -154.095262 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -316.975694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.975694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.975694 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.608 local terms energy: -159.463056 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -876.917225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.917225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.917225 (E_RNA) where: Base-Base interactions energy: -607.346 where: short stacking energy: -269.134 Base-Backbone interact. energy: -0.687 local terms energy: -268.884948 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -78.218 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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -842.832495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.832495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.832495 (E_RNA) where: Base-Base interactions energy: -599.977 where: short stacking energy: -254.051 Base-Backbone interact. energy: -0.876 local terms energy: -241.979525 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -801.430865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.430865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.430865 (E_RNA) where: Base-Base interactions energy: -550.716 where: short stacking energy: -250.734 Base-Backbone interact. energy: -1.354 local terms energy: -249.360844 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -804.272971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.272971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.272971 (E_RNA) where: Base-Base interactions energy: -559.912 where: short stacking energy: -246.874 Base-Backbone interact. energy: 0.263 local terms energy: -244.624067 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -78.390 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -748.567997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.567997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.567997 (E_RNA) where: Base-Base interactions energy: -499.567 where: short stacking energy: -229.880 Base-Backbone interact. energy: -2.642 local terms energy: -246.358687 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -67.583 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -664.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.325455 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -190.389 Base-Backbone interact. energy: -1.136 local terms energy: -217.120012 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -34.903 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -509.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.972990 (E_RNA) where: Base-Base interactions energy: -309.099 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.718 local terms energy: -200.155653 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -449.377340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.377340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.377340 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -116.196 Base-Backbone interact. energy: -1.865 local terms energy: -189.626070 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -30.481 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -336.499143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.499143 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -75.668 Base-Backbone interact. energy: -0.808 local terms energy: -170.569858 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -1.339 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -307.960300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.960300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.960300 (E_RNA) where: Base-Base interactions energy: -156.805 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.958 local terms energy: -150.197523 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -878.932161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.932161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.932161 (E_RNA) where: Base-Base interactions energy: -610.346 where: short stacking energy: -267.192 Base-Backbone interact. energy: -1.154 local terms energy: -267.432201 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -848.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.006395 (E_RNA) where: Base-Base interactions energy: -587.791 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.303 local terms energy: -259.913003 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -73.307 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -791.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.753783 (E_RNA) where: Base-Base interactions energy: -546.439 where: short stacking energy: -239.280 Base-Backbone interact. energy: -0.711 local terms energy: -244.604360 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -804.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.397648 (E_RNA) where: Base-Base interactions energy: -547.645 where: short stacking energy: -235.090 Base-Backbone interact. energy: -1.899 local terms energy: -254.853918 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -743.899139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.899139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.899139 (E_RNA) where: Base-Base interactions energy: -488.463 where: short stacking energy: -221.513 Base-Backbone interact. energy: -0.455 local terms energy: -254.981296 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -674.027784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.027784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.027784 (E_RNA) where: Base-Base interactions energy: -464.411 where: short stacking energy: -202.026 Base-Backbone interact. energy: -0.058 local terms energy: -209.558280 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -485.899219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899219 (E_RNA) where: Base-Base interactions energy: -296.989 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.890 local terms energy: -188.020339 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -24.173 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -347.314238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.314238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.314238 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -110.346 Base-Backbone interact. energy: 1.112 local terms energy: -172.900788 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -423.144551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.144551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.144551 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -121.339 Base-Backbone interact. energy: 1.085 local terms energy: -167.323141 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -238.045746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.045746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.045746 (E_RNA) where: Base-Base interactions energy: -99.216 where: short stacking energy: -63.840 Base-Backbone interact. energy: -1.030 local terms energy: -137.799901 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -863.789497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.789497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.789497 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -257.519 Base-Backbone interact. energy: -0.314 local terms energy: -260.476887 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -72.797 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -849.496172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.496172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.496172 (E_RNA) where: Base-Base interactions energy: -595.419 where: short stacking energy: -254.274 Base-Backbone interact. energy: 1.391 local terms energy: -255.468055 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -74.867 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -800.845307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.845307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.845307 (E_RNA) where: Base-Base interactions energy: -550.568 where: short stacking energy: -221.553 Base-Backbone interact. energy: -2.042 local terms energy: -248.234914 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -784.261910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.261910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.261910 (E_RNA) where: Base-Base interactions energy: -526.137 where: short stacking energy: -217.508 Base-Backbone interact. energy: -2.020 local terms energy: -256.104879 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -715.518171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.518171 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -226.397 Base-Backbone interact. energy: -1.123 local terms energy: -239.341156 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -652.447730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.447730 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -186.309 Base-Backbone interact. energy: -2.001 local terms energy: -212.854023 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -49.443 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -540.950357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950357 (E_RNA) where: Base-Base interactions energy: -333.567 where: short stacking energy: -151.746 Base-Backbone interact. energy: -3.359 local terms energy: -204.025042 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -34.934 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -338.193884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.193884 (E_RNA) where: Base-Base interactions energy: -187.785 where: short stacking energy: -116.811 Base-Backbone interact. energy: -2.018 local terms energy: -148.390719 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -461.049353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049353 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -140.272 Base-Backbone interact. energy: -1.075 local terms energy: -171.753781 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -205.772300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.772300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.772300 (E_RNA) where: Base-Base interactions energy: -82.704 where: short stacking energy: -72.632 Base-Backbone interact. energy: 3.122 local terms energy: -126.189528 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: 8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -871.340059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.340059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.340059 (E_RNA) where: Base-Base interactions energy: -608.688 where: short stacking energy: -264.362 Base-Backbone interact. energy: -0.404 local terms energy: -262.248265 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -71.702 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -842.293530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.293530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.293530 (E_RNA) where: Base-Base interactions energy: -587.611 where: short stacking energy: -252.759 Base-Backbone interact. energy: -0.401 local terms energy: -254.281473 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -802.292798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.292798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.292798 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -247.817 Base-Backbone interact. energy: -0.137 local terms energy: -243.726711 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -783.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.865404 (E_RNA) where: Base-Base interactions energy: -549.071 where: short stacking energy: -241.322 Base-Backbone interact. energy: 0.263 local terms energy: -235.056896 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -707.634613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.634613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.634613 (E_RNA) where: Base-Base interactions energy: -490.550 where: short stacking energy: -220.650 Base-Backbone interact. energy: 1.729 local terms energy: -218.814195 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -60.775 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -692.356781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.356781 (E_RNA) where: Base-Base interactions energy: -478.356 where: short stacking energy: -191.520 Base-Backbone interact. energy: -0.521 local terms energy: -213.479016 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -564.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004854 (E_RNA) where: Base-Base interactions energy: -342.023 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.920 local terms energy: -221.062146 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -41.158 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -489.847264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.847264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847264 (E_RNA) where: Base-Base interactions energy: -296.167 where: short stacking energy: -124.933 Base-Backbone interact. energy: 0.045 local terms energy: -193.725753 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -26.777 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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -353.660961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.660961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.660961 (E_RNA) where: Base-Base interactions energy: -191.102 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.616 local terms energy: -161.942653 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -205.853626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.853626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.853626 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.449 local terms energy: -125.267207 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: 9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -859.018543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.018543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.018543 (E_RNA) where: Base-Base interactions energy: -593.099 where: short stacking energy: -249.815 Base-Backbone interact. energy: -0.231 local terms energy: -265.688105 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -843.579296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.579296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.579296 (E_RNA) where: Base-Base interactions energy: -586.540 where: short stacking energy: -245.084 Base-Backbone interact. energy: 1.007 local terms energy: -258.046162 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -797.830300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.830300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.830300 (E_RNA) where: Base-Base interactions energy: -559.617 where: short stacking energy: -254.976 Base-Backbone interact. energy: -0.818 local terms energy: -237.395714 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -75.306 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: 390 Temperature: 1.050000 Total energy: -755.898626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.898626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.898626 (E_RNA) where: Base-Base interactions energy: -517.697 where: short stacking energy: -225.797 Base-Backbone interact. energy: -2.004 local terms energy: -236.198192 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -67.242 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -694.126867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.126867 (E_RNA) where: Base-Base interactions energy: -481.361 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.687 local terms energy: -212.079556 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -686.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.026548 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -219.593 Base-Backbone interact. energy: -1.540 local terms energy: -228.883763 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278055 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.929 local terms energy: -195.137948 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -469.203580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.203580 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -140.344 Base-Backbone interact. energy: -1.022 local terms energy: -172.196999 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -332.312787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312787 (E_RNA) where: Base-Base interactions energy: -176.107 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.761 local terms energy: -155.444758 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -207.007894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.007894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.007894 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.994 local terms energy: -128.160985 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: 6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -870.402580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.402580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.402580 (E_RNA) where: Base-Base interactions energy: -593.018 where: short stacking energy: -242.327 Base-Backbone interact. energy: -0.533 local terms energy: -276.851453 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -853.410748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.410748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.410748 (E_RNA) where: Base-Base interactions energy: -585.104 where: short stacking energy: -253.975 Base-Backbone interact. energy: -0.889 local terms energy: -267.417435 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -811.519528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.519528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.519528 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -234.695 Base-Backbone interact. energy: -0.479 local terms energy: -258.853710 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -791.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.608934 (E_RNA) where: Base-Base interactions energy: -535.731 where: short stacking energy: -242.451 Base-Backbone interact. energy: -2.798 local terms energy: -253.080002 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -738.534461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.534461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.534461 (E_RNA) where: Base-Base interactions energy: -514.149 where: short stacking energy: -200.732 Base-Backbone interact. energy: -1.750 local terms energy: -222.636207 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -703.476141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.476141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.476141 (E_RNA) where: Base-Base interactions energy: -475.916 where: short stacking energy: -212.935 Base-Backbone interact. energy: 1.562 local terms energy: -229.122278 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -520.074740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.074740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074740 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.600 local terms energy: -182.227386 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -38.695 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: 391 Temperature: 1.250000 Total energy: -457.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075028 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -123.112 Base-Backbone interact. energy: 3.432 local terms energy: -159.096475 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -332.544680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544680 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.542 local terms energy: -159.408118 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -10.347 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -209.002402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002402 (E_RNA) where: Base-Base interactions energy: -71.464 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.608 local terms energy: -136.929723 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: 7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -879.302044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.302044 (E_RNA) where: Base-Base interactions energy: -622.030 where: short stacking energy: -251.638 Base-Backbone interact. energy: -1.432 local terms energy: -255.840201 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -829.944450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.944450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.944450 (E_RNA) where: Base-Base interactions energy: -569.595 where: short stacking energy: -247.317 Base-Backbone interact. energy: -0.293 local terms energy: -260.056348 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -72.960 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -817.383222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.383222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.383222 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -244.237 Base-Backbone interact. energy: -1.772 local terms energy: -248.087173 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -72.599 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -782.612302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.612302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.612302 (E_RNA) where: Base-Base interactions energy: -555.655 where: short stacking energy: -239.170 Base-Backbone interact. energy: 0.831 local terms energy: -227.788415 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -738.128122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.128122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.128122 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -194.329 Base-Backbone interact. energy: -2.713 local terms energy: -244.520526 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -672.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.485762 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -187.602 Base-Backbone interact. energy: -1.803 local terms energy: -220.286189 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -542.390476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.390476 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -155.682 Base-Backbone interact. energy: 6.473 local terms energy: -202.624962 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -37.719 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -481.633475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633475 (E_RNA) where: Base-Base interactions energy: -294.192 where: short stacking energy: -152.899 Base-Backbone interact. energy: 0.304 local terms energy: -187.746150 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -33.445 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -349.311594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.311594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.311594 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -106.964 Base-Backbone interact. energy: -1.547 local terms energy: -151.630592 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -246.846970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.846970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.846970 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.957 local terms energy: -141.229212 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: 4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -879.259981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.259981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.259981 (E_RNA) where: Base-Base interactions energy: -614.767 where: short stacking energy: -243.101 Base-Backbone interact. energy: -0.344 local terms energy: -264.149337 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -75.107 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -828.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.590700 (E_RNA) where: Base-Base interactions energy: -574.084 where: short stacking energy: -238.906 Base-Backbone interact. energy: -0.239 local terms energy: -254.267759 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -71.129 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -828.231291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.231291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.231291 (E_RNA) where: Base-Base interactions energy: -589.989 where: short stacking energy: -246.806 Base-Backbone interact. energy: 0.482 local terms energy: -238.724469 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -791.195674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.195674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.195674 (E_RNA) where: Base-Base interactions energy: -541.492 where: short stacking energy: -222.796 Base-Backbone interact. energy: -0.529 local terms energy: -249.175378 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -786.395225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.395225 (E_RNA) where: Base-Base interactions energy: -539.334 where: short stacking energy: -224.732 Base-Backbone interact. energy: -2.250 local terms energy: -244.811928 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -64.192 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -677.837416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.837416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.837416 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -208.528 Base-Backbone interact. energy: -0.521 local terms energy: -235.023855 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -579.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978180 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.546 local terms energy: -203.212567 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -458.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.759457 (E_RNA) where: Base-Base interactions energy: -283.663 where: short stacking energy: -119.906 Base-Backbone interact. energy: 2.967 local terms energy: -178.063424 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -329.661296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.661296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661296 (E_RNA) where: Base-Base interactions energy: -174.347 where: short stacking energy: -103.956 Base-Backbone interact. energy: 0.453 local terms energy: -155.768126 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -20.525 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -278.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.103699 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -101.468 Base-Backbone interact. energy: -1.515 local terms energy: -142.186406 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -890.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.753759 (E_RNA) where: Base-Base interactions energy: -613.606 where: short stacking energy: -258.252 Base-Backbone interact. energy: -0.531 local terms energy: -276.616616 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -839.091640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.091640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.091640 (E_RNA) where: Base-Base interactions energy: -572.912 where: short stacking energy: -243.331 Base-Backbone interact. energy: -2.271 local terms energy: -263.908528 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -81.296 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -826.360392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.360392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.360392 (E_RNA) where: Base-Base interactions energy: -567.422 where: short stacking energy: -262.643 Base-Backbone interact. energy: -1.053 local terms energy: -257.885745 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -81.758 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -789.272661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.272661 (E_RNA) where: Base-Base interactions energy: -547.033 where: short stacking energy: -239.880 Base-Backbone interact. energy: -1.563 local terms energy: -240.676034 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -768.791961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.791961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.791961 (E_RNA) where: Base-Base interactions energy: -520.807 where: short stacking energy: -218.359 Base-Backbone interact. energy: -1.277 local terms energy: -246.707962 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -679.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.456405 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -188.019 Base-Backbone interact. energy: -0.634 local terms energy: -205.440805 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -555.061649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061649 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.544 local terms energy: -183.184711 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -38.691 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -458.251885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.251885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.251885 (E_RNA) where: Base-Base interactions energy: -297.141 where: short stacking energy: -135.499 Base-Backbone interact. energy: 0.592 local terms energy: -161.703069 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -265.291523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291523 (E_RNA) where: Base-Base interactions energy: -128.590 where: short stacking energy: -71.654 Base-Backbone interact. energy: 0.335 local terms energy: -137.035736 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -335.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.628325 (E_RNA) where: Base-Base interactions energy: -185.944 where: short stacking energy: -102.945 Base-Backbone interact. energy: -1.632 local terms energy: -148.052098 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -883.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.707836 (E_RNA) where: Base-Base interactions energy: -610.652 where: short stacking energy: -252.546 Base-Backbone interact. energy: -0.156 local terms energy: -272.899900 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -831.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.433271 (E_RNA) where: Base-Base interactions energy: -588.689 where: short stacking energy: -256.680 Base-Backbone interact. energy: -0.993 local terms energy: -241.750893 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -824.843987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.843987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.843987 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -244.092 Base-Backbone interact. energy: -2.079 local terms energy: -261.554223 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -776.185099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.185099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.185099 (E_RNA) where: Base-Base interactions energy: -540.902 where: short stacking energy: -242.810 Base-Backbone interact. energy: -2.847 local terms energy: -232.436539 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -752.346131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.346131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.346131 (E_RNA) where: Base-Base interactions energy: -521.799 where: short stacking energy: -206.337 Base-Backbone interact. energy: 6.105 local terms energy: -236.652657 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -61.029 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -682.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.139826 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -199.239 Base-Backbone interact. energy: -0.523 local terms energy: -219.670216 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -52.851 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: 395 Temperature: 1.200000 Total energy: -571.265121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265121 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -166.400 Base-Backbone interact. energy: -1.210 local terms energy: -184.059157 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -488.575335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.575335 (E_RNA) where: Base-Base interactions energy: -308.171 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.722 local terms energy: -181.126316 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -246.703554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.703554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.703554 (E_RNA) where: Base-Base interactions energy: -120.593 where: short stacking energy: -81.266 Base-Backbone interact. energy: -2.425 local terms energy: -123.685453 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: 6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -315.826654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826654 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -91.939 Base-Backbone interact. energy: -1.421 local terms energy: -138.082579 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -889.314748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.314748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.314748 (E_RNA) where: Base-Base interactions energy: -625.236 where: short stacking energy: -249.898 Base-Backbone interact. energy: 4.540 local terms energy: -268.619507 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -74.803 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -834.573499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.573499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.573499 (E_RNA) where: Base-Base interactions energy: -559.625 where: short stacking energy: -245.886 Base-Backbone interact. energy: -0.576 local terms energy: -274.372724 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -75.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -822.927104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.927104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.927104 (E_RNA) where: Base-Base interactions energy: -576.158 where: short stacking energy: -241.899 Base-Backbone interact. energy: -2.010 local terms energy: -244.759090 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -71.372 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -773.060454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.060454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.060454 (E_RNA) where: Base-Base interactions energy: -520.185 where: short stacking energy: -232.584 Base-Backbone interact. energy: 0.539 local terms energy: -253.414519 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -768.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.774681 (E_RNA) where: Base-Base interactions energy: -538.369 where: short stacking energy: -202.968 Base-Backbone interact. energy: 1.123 local terms energy: -231.528233 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -59.910 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -638.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.283482 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -178.871 Base-Backbone interact. energy: -1.661 local terms energy: -206.898662 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -497.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490797 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -157.165 Base-Backbone interact. energy: 1.416 local terms energy: -188.191070 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -524.894166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.894166 (E_RNA) where: Base-Base interactions energy: -325.700 where: short stacking energy: -139.598 Base-Backbone interact. energy: -2.856 local terms energy: -196.337356 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -330.265456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265456 (E_RNA) where: Base-Base interactions energy: -178.327 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.618 local terms energy: -151.321108 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -10.356 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -246.482536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.482536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.482536 (E_RNA) where: Base-Base interactions energy: -108.884 where: short stacking energy: -63.174 Base-Backbone interact. energy: 0.438 local terms energy: -138.037081 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -884.023452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.023452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.023452 (E_RNA) where: Base-Base interactions energy: -621.292 where: short stacking energy: -257.848 Base-Backbone interact. energy: -0.637 local terms energy: -262.095197 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -854.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.588519 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -259.467 Base-Backbone interact. energy: 2.880 local terms energy: -263.227015 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -837.933532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.933532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.933532 (E_RNA) where: Base-Base interactions energy: -562.726 where: short stacking energy: -238.437 Base-Backbone interact. energy: -1.070 local terms energy: -274.137366 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -773.664277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.664277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.664277 (E_RNA) where: Base-Base interactions energy: -536.335 where: short stacking energy: -207.409 Base-Backbone interact. energy: -1.259 local terms energy: -236.069940 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -759.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.584208 (E_RNA) where: Base-Base interactions energy: -534.001 where: short stacking energy: -230.797 Base-Backbone interact. energy: -0.516 local terms energy: -225.067551 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -656.436439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.436439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.436439 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -190.503 Base-Backbone interact. energy: 0.075 local terms energy: -208.095320 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -53.225 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -495.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516883 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -172.329 Base-Backbone interact. energy: 0.345 local terms energy: -190.643336 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -537.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.692276 (E_RNA) where: Base-Base interactions energy: -340.428 where: short stacking energy: -163.141 Base-Backbone interact. energy: 3.919 local terms energy: -201.183284 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.795 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -364.027920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027920 (E_RNA) where: Base-Base interactions energy: -192.685 where: short stacking energy: -94.620 Base-Backbone interact. energy: 0.015 local terms energy: -171.357202 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -244.565801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565801 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.216 local terms energy: -135.286466 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -894.445597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.445597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.445597 (E_RNA) where: Base-Base interactions energy: -619.318 where: short stacking energy: -247.698 Base-Backbone interact. energy: 2.118 local terms energy: -277.245792 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -73.865 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -861.181203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.181203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.181203 (E_RNA) where: Base-Base interactions energy: -594.804 where: short stacking energy: -259.832 Base-Backbone interact. energy: 1.458 local terms energy: -267.835045 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -73.665 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: 398 Temperature: 1.000000 Total energy: -831.362124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.362124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.362124 (E_RNA) where: Base-Base interactions energy: -573.180 where: short stacking energy: -240.654 Base-Backbone interact. energy: -0.874 local terms energy: -257.308175 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -782.483541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.483541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.483541 (E_RNA) where: Base-Base interactions energy: -549.998 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.413 local terms energy: -232.072150 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -687.638000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.638000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.638000 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -212.590 Base-Backbone interact. energy: -0.663 local terms energy: -214.116140 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -719.787369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.787369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.787369 (E_RNA) where: Base-Base interactions energy: -490.539 where: short stacking energy: -224.223 Base-Backbone interact. energy: -2.443 local terms energy: -226.805470 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -61.608 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -561.265127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265127 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -167.244 Base-Backbone interact. energy: 0.048 local terms energy: -207.438406 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -42.247 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -484.538370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538370 (E_RNA) where: Base-Base interactions energy: -291.895 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.295 local terms energy: -192.349232 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -336.083559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083559 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.626 local terms energy: -140.969412 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -214.045463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.045463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.045463 (E_RNA) where: Base-Base interactions energy: -94.484 where: short stacking energy: -67.906 Base-Backbone interact. energy: 0.761 local terms energy: -120.322923 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -878.401258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.401258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.401258 (E_RNA) where: Base-Base interactions energy: -597.289 where: short stacking energy: -258.445 Base-Backbone interact. energy: -0.930 local terms energy: -280.182302 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -75.520 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -845.208065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.208065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.208065 (E_RNA) where: Base-Base interactions energy: -588.396 where: short stacking energy: -247.721 Base-Backbone interact. energy: -2.457 local terms energy: -254.354341 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -69.609 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -838.800177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.800177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.800177 (E_RNA) where: Base-Base interactions energy: -558.852 where: short stacking energy: -231.059 Base-Backbone interact. energy: -0.630 local terms energy: -279.317544 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -79.810 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -751.514083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.514083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.514083 (E_RNA) where: Base-Base interactions energy: -517.265 where: short stacking energy: -212.811 Base-Backbone interact. energy: -0.145 local terms energy: -234.104406 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -724.680357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.680357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.680357 (E_RNA) where: Base-Base interactions energy: -488.374 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.640 local terms energy: -235.665807 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -732.176678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.176678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.176678 (E_RNA) where: Base-Base interactions energy: -497.454 where: short stacking energy: -219.429 Base-Backbone interact. energy: 0.145 local terms energy: -234.867387 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -538.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.412828 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.260 local terms energy: -188.262793 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -44.290 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -470.574857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.574857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574857 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -148.917 Base-Backbone interact. energy: -2.578 local terms energy: -185.835814 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -317.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.126671 (E_RNA) where: Base-Base interactions energy: -161.673 where: short stacking energy: -98.160 Base-Backbone interact. energy: 0.232 local terms energy: -155.685846 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -208.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.429041 (E_RNA) where: Base-Base interactions energy: -81.070 where: short stacking energy: -68.292 Base-Backbone interact. energy: -1.480 local terms energy: -125.879249 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 12.779 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -874.574643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.574643 (E_RNA) where: Base-Base interactions energy: -595.649 where: short stacking energy: -259.754 Base-Backbone interact. energy: -0.793 local terms energy: -278.133170 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -831.142589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.142589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.142589 (E_RNA) where: Base-Base interactions energy: -562.845 where: short stacking energy: -246.132 Base-Backbone interact. energy: -0.933 local terms energy: -267.365004 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -74.950 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -815.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.585402 (E_RNA) where: Base-Base interactions energy: -559.652 where: short stacking energy: -235.418 Base-Backbone interact. energy: -1.838 local terms energy: -254.094645 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -776.143810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.143810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.143810 (E_RNA) where: Base-Base interactions energy: -531.900 where: short stacking energy: -210.727 Base-Backbone interact. energy: -1.586 local terms energy: -242.657813 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -737.404999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.404999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.404999 (E_RNA) where: Base-Base interactions energy: -506.299 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.517 local terms energy: -229.588578 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -63.588 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -660.835594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.835594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.835594 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -197.519 Base-Backbone interact. energy: 1.183 local terms energy: -216.497846 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -45.070 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -571.125080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125080 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -174.408 Base-Backbone interact. energy: 1.280 local terms energy: -185.505467 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -476.151734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.151734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.151734 (E_RNA) where: Base-Base interactions energy: -292.255 where: short stacking energy: -136.031 Base-Backbone interact. energy: -1.696 local terms energy: -182.200407 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -358.296099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296099 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.705 local terms energy: -152.683843 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -217.034564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034564 (E_RNA) where: Base-Base interactions energy: -73.528 where: short stacking energy: -54.185 Base-Backbone interact. energy: -0.641 local terms energy: -142.864586 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -863.726551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.726551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.726551 (E_RNA) where: Base-Base interactions energy: -593.821 where: short stacking energy: -233.266 Base-Backbone interact. energy: -3.593 local terms energy: -266.313207 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -825.903985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.903985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.903985 (E_RNA) where: Base-Base interactions energy: -570.282 where: short stacking energy: -229.937 Base-Backbone interact. energy: -1.205 local terms energy: -254.417431 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -832.942606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.942606 (E_RNA) where: Base-Base interactions energy: -584.303 where: short stacking energy: -266.733 Base-Backbone interact. energy: -0.220 local terms energy: -248.418837 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -76.769 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -760.364806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.364806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.364806 (E_RNA) where: Base-Base interactions energy: -529.176 where: short stacking energy: -226.465 Base-Backbone interact. energy: -1.717 local terms energy: -229.471716 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -757.577400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.577400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.577400 (E_RNA) where: Base-Base interactions energy: -510.974 where: short stacking energy: -235.190 Base-Backbone interact. energy: -0.993 local terms energy: -245.611355 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -64.860 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -679.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.612931 (E_RNA) where: Base-Base interactions energy: -449.532 where: short stacking energy: -202.110 Base-Backbone interact. energy: -0.745 local terms energy: -229.335526 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -38.400 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -571.560225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560225 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.479 local terms energy: -201.513113 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -460.445675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.445675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.445675 (E_RNA) where: Base-Base interactions energy: -281.162 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.908 local terms energy: -178.375398 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -23.838 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -332.137176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.137176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137176 (E_RNA) where: Base-Base interactions energy: -176.149 where: short stacking energy: -105.400 Base-Backbone interact. energy: -1.029 local terms energy: -154.958958 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -217.345488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.345488 (E_RNA) where: Base-Base interactions energy: -80.037 where: short stacking energy: -67.121 Base-Backbone interact. energy: 0.587 local terms energy: -137.895908 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -868.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.455471 (E_RNA) where: Base-Base interactions energy: -608.056 where: short stacking energy: -249.144 Base-Backbone interact. energy: -1.599 local terms energy: -258.800137 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -847.152087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.152087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.152087 (E_RNA) where: Base-Base interactions energy: -569.476 where: short stacking energy: -246.332 Base-Backbone interact. energy: -2.498 local terms energy: -275.178212 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -80.255 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: 402 Temperature: 1.000000 Total energy: -819.191678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.191678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.191678 (E_RNA) where: Base-Base interactions energy: -550.961 where: short stacking energy: -243.880 Base-Backbone interact. energy: -0.291 local terms energy: -267.939095 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -754.128275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.128275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.128275 (E_RNA) where: Base-Base interactions energy: -525.009 where: short stacking energy: -220.419 Base-Backbone interact. energy: -0.196 local terms energy: -228.922538 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -731.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821776 (E_RNA) where: Base-Base interactions energy: -498.196 where: short stacking energy: -227.409 Base-Backbone interact. energy: -1.763 local terms energy: -231.863287 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -64.113 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -653.582933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.582933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.582933 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -196.617 Base-Backbone interact. energy: -0.241 local terms energy: -219.589481 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -29.538 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -537.049682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049682 (E_RNA) where: Base-Base interactions energy: -335.224 where: short stacking energy: -152.620 Base-Backbone interact. energy: -2.618 local terms energy: -199.207340 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -33.575 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -448.541496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.541496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.541496 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -128.859 Base-Backbone interact. energy: -1.072 local terms energy: -181.738255 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -350.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.355247 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -109.895 Base-Backbone interact. energy: 2.574 local terms energy: -159.560205 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -222.651155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.651155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.651155 (E_RNA) where: Base-Base interactions energy: -73.815 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.545 local terms energy: -148.291218 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -891.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.142803 (E_RNA) where: Base-Base interactions energy: -611.581 where: short stacking energy: -240.874 Base-Backbone interact. energy: -3.248 local terms energy: -276.314457 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -840.776888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.776888 (E_RNA) where: Base-Base interactions energy: -569.597 where: short stacking energy: -245.338 Base-Backbone interact. energy: -1.657 local terms energy: -269.523016 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -815.788024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.788024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.788024 (E_RNA) where: Base-Base interactions energy: -558.783 where: short stacking energy: -234.590 Base-Backbone interact. energy: -2.682 local terms energy: -254.323033 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -65.696 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -765.187951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.187951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.187951 (E_RNA) where: Base-Base interactions energy: -520.227 where: short stacking energy: -249.083 Base-Backbone interact. energy: 0.139 local terms energy: -245.100320 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -744.508967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.508967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.508967 (E_RNA) where: Base-Base interactions energy: -510.539 where: short stacking energy: -208.633 Base-Backbone interact. energy: 1.209 local terms energy: -235.178834 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -670.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.072362 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -221.146 Base-Backbone interact. energy: -0.261 local terms energy: -223.199120 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -30.998 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -522.420331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.420331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.420331 (E_RNA) where: Base-Base interactions energy: -337.090 where: short stacking energy: -141.700 Base-Backbone interact. energy: -1.342 local terms energy: -183.988246 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -30.280 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -428.342446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.342446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.342446 (E_RNA) where: Base-Base interactions energy: -232.285 where: short stacking energy: -122.334 Base-Backbone interact. energy: -1.067 local terms energy: -194.990292 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -336.427048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.427048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.427048 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -101.338 Base-Backbone interact. energy: 0.926 local terms energy: -166.555300 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -16.858 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -215.126576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.126576 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -52.916 Base-Backbone interact. energy: -1.713 local terms energy: -146.184039 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: 13.752 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -882.678954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.678954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.678954 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -256.579 Base-Backbone interact. energy: -2.629 local terms energy: -263.590820 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -861.464660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.464660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.464660 (E_RNA) where: Base-Base interactions energy: -604.857 where: short stacking energy: -252.549 Base-Backbone interact. energy: -0.732 local terms energy: -255.875807 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -789.519516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.519516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.519516 (E_RNA) where: Base-Base interactions energy: -558.339 where: short stacking energy: -234.509 Base-Backbone interact. energy: -2.317 local terms energy: -228.862979 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -762.659452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.659452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.659452 (E_RNA) where: Base-Base interactions energy: -503.206 where: short stacking energy: -222.254 Base-Backbone interact. energy: -2.864 local terms energy: -256.588809 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -65.721 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -687.628585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.628585 (E_RNA) where: Base-Base interactions energy: -462.995 where: short stacking energy: -199.251 Base-Backbone interact. energy: -1.007 local terms energy: -223.627069 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -715.785589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.785589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.785589 (E_RNA) where: Base-Base interactions energy: -482.559 where: short stacking energy: -193.389 Base-Backbone interact. energy: -1.004 local terms energy: -232.222538 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.442925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442925 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.246 local terms energy: -211.411753 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -404.992139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.992139 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -110.967 Base-Backbone interact. energy: 0.078 local terms energy: -173.733772 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -350.309906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.309906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.309906 (E_RNA) where: Base-Base interactions energy: -171.490 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.222 local terms energy: -178.598482 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -21.666 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -237.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816400 (E_RNA) where: Base-Base interactions energy: -89.621 where: short stacking energy: -82.970 Base-Backbone interact. energy: -3.384 local terms energy: -144.810885 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -856.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.583509 (E_RNA) where: Base-Base interactions energy: -595.739 where: short stacking energy: -245.045 Base-Backbone interact. energy: -0.107 local terms energy: -260.737545 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -861.240075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.240075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.240075 (E_RNA) where: Base-Base interactions energy: -589.567 where: short stacking energy: -236.876 Base-Backbone interact. energy: -3.634 local terms energy: -268.039774 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -791.884833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.884833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.884833 (E_RNA) where: Base-Base interactions energy: -548.235 where: short stacking energy: -251.659 Base-Backbone interact. energy: 0.591 local terms energy: -244.240501 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -787.886245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.886245 (E_RNA) where: Base-Base interactions energy: -531.839 where: short stacking energy: -236.266 Base-Backbone interact. energy: 0.540 local terms energy: -256.587338 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -710.901876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.901876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.901876 (E_RNA) where: Base-Base interactions energy: -480.537 where: short stacking energy: -214.026 Base-Backbone interact. energy: 1.019 local terms energy: -231.383361 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -63.653 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -675.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.356494 (E_RNA) where: Base-Base interactions energy: -462.106 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.737 local terms energy: -212.512799 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -560.171781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171781 (E_RNA) where: Base-Base interactions energy: -341.345 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.148 local terms energy: -218.679636 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -50.280 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -397.236988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.236988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236988 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.675 local terms energy: -174.557993 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -337.739614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.739614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.739614 (E_RNA) where: Base-Base interactions energy: -179.775 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.512 local terms energy: -157.453012 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: 3.750 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -223.365466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365466 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.659 local terms energy: -143.003056 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -1.158 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -890.435770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.435770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.435770 (E_RNA) where: Base-Base interactions energy: -611.996 where: short stacking energy: -239.439 Base-Backbone interact. energy: -2.664 local terms energy: -275.775981 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -854.680409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.680409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.680409 (E_RNA) where: Base-Base interactions energy: -593.148 where: short stacking energy: -265.707 Base-Backbone interact. energy: -2.505 local terms energy: -259.027379 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -74.305 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -800.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.865168 (E_RNA) where: Base-Base interactions energy: -551.777 where: short stacking energy: -245.288 Base-Backbone interact. energy: 0.720 local terms energy: -249.808494 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -772.906128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.906128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.906128 (E_RNA) where: Base-Base interactions energy: -541.353 where: short stacking energy: -240.056 Base-Backbone interact. energy: 5.969 local terms energy: -237.521596 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -737.507181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.507181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.507181 (E_RNA) where: Base-Base interactions energy: -498.606 where: short stacking energy: -215.424 Base-Backbone interact. energy: -1.364 local terms energy: -237.537283 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -689.840589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.840589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.840589 (E_RNA) where: Base-Base interactions energy: -484.372 where: short stacking energy: -196.462 Base-Backbone interact. energy: 0.721 local terms energy: -206.189493 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -514.764611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.764611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764611 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.179 local terms energy: -193.114983 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -26.754 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: 406 Temperature: 1.250000 Total energy: -395.727426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.727426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.727426 (E_RNA) where: Base-Base interactions energy: -211.011 where: short stacking energy: -105.127 Base-Backbone interact. energy: 1.458 local terms energy: -186.174643 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -335.892977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892977 (E_RNA) where: Base-Base interactions energy: -164.863 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.694 local terms energy: -170.335451 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -233.110422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.110422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.110422 (E_RNA) where: Base-Base interactions energy: -93.887 where: short stacking energy: -83.787 Base-Backbone interact. energy: -1.526 local terms energy: -137.697554 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -875.023627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.023627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.023627 (E_RNA) where: Base-Base interactions energy: -597.062 where: short stacking energy: -239.802 Base-Backbone interact. energy: -0.954 local terms energy: -277.006890 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -833.700362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.700362 (E_RNA) where: Base-Base interactions energy: -566.345 where: short stacking energy: -227.427 Base-Backbone interact. energy: -2.624 local terms energy: -264.730685 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -73.591 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -814.194177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.194177 (E_RNA) where: Base-Base interactions energy: -566.752 where: short stacking energy: -258.416 Base-Backbone interact. energy: 0.181 local terms energy: -247.624082 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -71.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -733.529603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.529603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.529603 (E_RNA) where: Base-Base interactions energy: -507.252 where: short stacking energy: -228.771 Base-Backbone interact. energy: -0.028 local terms energy: -226.249384 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -768.328671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.328671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.328671 (E_RNA) where: Base-Base interactions energy: -526.069 where: short stacking energy: -232.818 Base-Backbone interact. energy: -0.436 local terms energy: -241.823475 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -649.033184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.033184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.033184 (E_RNA) where: Base-Base interactions energy: -448.666 where: short stacking energy: -186.543 Base-Backbone interact. energy: -1.161 local terms energy: -199.206329 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -484.007766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007766 (E_RNA) where: Base-Base interactions energy: -282.047 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.889 local terms energy: -201.072211 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -392.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553965 (E_RNA) where: Base-Base interactions energy: -225.811 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.562 local terms energy: -166.180432 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -14.270 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -330.886732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.886732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.886732 (E_RNA) where: Base-Base interactions energy: -163.378 where: short stacking energy: -95.347 Base-Backbone interact. energy: -1.676 local terms energy: -165.833066 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -238.271187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.271187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271187 (E_RNA) where: Base-Base interactions energy: -101.941 where: short stacking energy: -66.846 Base-Backbone interact. energy: 2.090 local terms energy: -138.420830 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -8.846 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -879.314764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.314764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.314764 (E_RNA) where: Base-Base interactions energy: -599.421 where: short stacking energy: -257.007 Base-Backbone interact. energy: -0.864 local terms energy: -279.029546 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -831.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131877 (E_RNA) where: Base-Base interactions energy: -577.985 where: short stacking energy: -248.278 Base-Backbone interact. energy: 0.109 local terms energy: -253.255511 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -71.608 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -805.309414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.309414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.309414 (E_RNA) where: Base-Base interactions energy: -546.286 where: short stacking energy: -246.863 Base-Backbone interact. energy: -1.950 local terms energy: -257.073339 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -741.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.543513 (E_RNA) where: Base-Base interactions energy: -501.291 where: short stacking energy: -221.349 Base-Backbone interact. energy: -1.463 local terms energy: -238.789565 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -760.576554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.576554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.576554 (E_RNA) where: Base-Base interactions energy: -507.017 where: short stacking energy: -208.848 Base-Backbone interact. energy: 0.868 local terms energy: -254.427482 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -651.522419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.522419 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -176.471 Base-Backbone interact. energy: -2.618 local terms energy: -219.478339 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -465.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.002135 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.807 local terms energy: -176.493555 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -402.073571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.073571 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.628 local terms energy: -177.049955 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -341.326442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.326442 (E_RNA) where: Base-Base interactions energy: -182.057 where: short stacking energy: -96.808 Base-Backbone interact. energy: -1.744 local terms energy: -157.525554 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -14.512 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -197.648454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.648454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.648454 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -68.399 Base-Backbone interact. energy: -1.595 local terms energy: -109.211051 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -875.964879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.964879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.964879 (E_RNA) where: Base-Base interactions energy: -615.139 where: short stacking energy: -249.783 Base-Backbone interact. energy: -0.889 local terms energy: -259.936024 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -73.863 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -840.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.154453 (E_RNA) where: Base-Base interactions energy: -582.137 where: short stacking energy: -242.023 Base-Backbone interact. energy: -1.339 local terms energy: -256.679194 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -798.541741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.541741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.541741 (E_RNA) where: Base-Base interactions energy: -548.069 where: short stacking energy: -239.684 Base-Backbone interact. energy: -0.261 local terms energy: -250.211510 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -769.822633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.822633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.822633 (E_RNA) where: Base-Base interactions energy: -521.715 where: short stacking energy: -228.223 Base-Backbone interact. energy: -1.460 local terms energy: -246.647727 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -72.453 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -709.246510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.246510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.246510 (E_RNA) where: Base-Base interactions energy: -473.985 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.870 local terms energy: -234.391376 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -646.038966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.038966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.038966 (E_RNA) where: Base-Base interactions energy: -450.749 where: short stacking energy: -183.316 Base-Backbone interact. energy: -0.170 local terms energy: -195.119997 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -20.721 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -486.414853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414853 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -153.532 Base-Backbone interact. energy: 1.126 local terms energy: -182.468277 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -37.059 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: 409 Temperature: 1.250000 Total energy: -410.258684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.258684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.258684 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -119.371 Base-Backbone interact. energy: -1.067 local terms energy: -170.051023 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -337.290587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290587 (E_RNA) where: Base-Base interactions energy: -194.723 where: short stacking energy: -96.319 Base-Backbone interact. energy: 0.795 local terms energy: -143.362514 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -4.273 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -224.818787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.818787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.818787 (E_RNA) where: Base-Base interactions energy: -95.060 where: short stacking energy: -70.130 Base-Backbone interact. energy: -1.774 local terms energy: -127.984829 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -872.512098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.512098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.512098 (E_RNA) where: Base-Base interactions energy: -607.745 where: short stacking energy: -245.282 Base-Backbone interact. energy: -0.024 local terms energy: -264.743950 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -837.301489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.301489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.301489 (E_RNA) where: Base-Base interactions energy: -573.948 where: short stacking energy: -246.664 Base-Backbone interact. energy: -1.094 local terms energy: -262.259300 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -70.757 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -805.352171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.352171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.352171 (E_RNA) where: Base-Base interactions energy: -537.159 where: short stacking energy: -236.968 Base-Backbone interact. energy: 2.328 local terms energy: -270.521065 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -71.656 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: 410 Temperature: 1.050000 Total energy: -784.241895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.241895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.241895 (E_RNA) where: Base-Base interactions energy: -538.862 where: short stacking energy: -238.395 Base-Backbone interact. energy: 1.420 local terms energy: -246.799348 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -688.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.693170 (E_RNA) where: Base-Base interactions energy: -457.743 where: short stacking energy: -223.489 Base-Backbone interact. energy: -1.226 local terms energy: -229.724237 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -60.045 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -638.863697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.863697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.863697 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -181.253 Base-Backbone interact. energy: -1.758 local terms energy: -214.206300 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -457.452980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.452980 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -125.942 Base-Backbone interact. energy: -1.298 local terms energy: -184.687355 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -22.373 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -400.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.271118 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.878 local terms energy: -156.331405 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -335.154126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.154126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154126 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -108.719 Base-Backbone interact. energy: 1.520 local terms energy: -142.450683 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -234.896721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.896721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.896721 (E_RNA) where: Base-Base interactions energy: -77.737 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.654 local terms energy: -156.506157 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -919.293673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.293673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.293673 (E_RNA) where: Base-Base interactions energy: -628.152 where: short stacking energy: -256.545 Base-Backbone interact. energy: -1.176 local terms energy: -289.966185 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -82.044 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -825.872287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.872287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.872287 (E_RNA) where: Base-Base interactions energy: -562.960 where: short stacking energy: -231.450 Base-Backbone interact. energy: -0.401 local terms energy: -262.511155 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -66.820 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: 411 Temperature: 1.000000 Total energy: -776.084287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.084287 (E_RNA) where: Base-Base interactions energy: -520.859 where: short stacking energy: -228.106 Base-Backbone interact. energy: -0.229 local terms energy: -254.995937 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -780.625620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.625620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.625620 (E_RNA) where: Base-Base interactions energy: -533.450 where: short stacking energy: -217.533 Base-Backbone interact. energy: -1.233 local terms energy: -245.943266 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -700.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.626627 (E_RNA) where: Base-Base interactions energy: -469.121 where: short stacking energy: -208.620 Base-Backbone interact. energy: -1.364 local terms energy: -230.141862 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -617.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435548 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -165.763 Base-Backbone interact. energy: -1.619 local terms energy: -200.956838 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -38.130 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -471.583265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583265 (E_RNA) where: Base-Base interactions energy: -285.368 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.392 local terms energy: -185.823496 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -426.129045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.129045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.129045 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.962 local terms energy: -170.458938 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -308.530693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.530693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.530693 (E_RNA) where: Base-Base interactions energy: -157.899 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.524 local terms energy: -150.107794 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -206.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.689638 (E_RNA) where: Base-Base interactions energy: -78.647 where: short stacking energy: -66.480 Base-Backbone interact. energy: 1.772 local terms energy: -129.814764 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 2.181 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: 412 Temperature: 0.900000 Total energy: -875.795700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.795700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.795700 (E_RNA) where: Base-Base interactions energy: -608.976 where: short stacking energy: -253.775 Base-Backbone interact. energy: -2.098 local terms energy: -264.721566 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -76.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -830.818344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.818344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.818344 (E_RNA) where: Base-Base interactions energy: -569.971 where: short stacking energy: -247.261 Base-Backbone interact. energy: -1.666 local terms energy: -259.181365 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -841.949601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.949601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.949601 (E_RNA) where: Base-Base interactions energy: -588.245 where: short stacking energy: -248.444 Base-Backbone interact. energy: 0.597 local terms energy: -254.301016 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -62.219 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -778.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.295025 (E_RNA) where: Base-Base interactions energy: -529.965 where: short stacking energy: -220.291 Base-Backbone interact. energy: -1.023 local terms energy: -247.307314 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -727.367440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.367440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.367440 (E_RNA) where: Base-Base interactions energy: -494.043 where: short stacking energy: -232.055 Base-Backbone interact. energy: -0.089 local terms energy: -233.235823 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -562.807610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807610 (E_RNA) where: Base-Base interactions energy: -360.111 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.905 local terms energy: -201.791196 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -35.685 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -469.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359744 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -131.098 Base-Backbone interact. energy: -1.334 local terms energy: -166.833152 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -401.858190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.858190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.858190 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -119.003 Base-Backbone interact. energy: 1.614 local terms energy: -172.354246 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -17.031 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -317.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.213008 (E_RNA) where: Base-Base interactions energy: -161.050 where: short stacking energy: -70.590 Base-Backbone interact. energy: -0.422 local terms energy: -155.741253 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -302.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385947 (E_RNA) where: Base-Base interactions energy: -162.542 where: short stacking energy: -90.601 Base-Backbone interact. energy: 0.258 local terms energy: -140.102027 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -8.938 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -885.162928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.162928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.162928 (E_RNA) where: Base-Base interactions energy: -608.349 where: short stacking energy: -243.712 Base-Backbone interact. energy: -2.840 local terms energy: -273.974043 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -73.673 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -868.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.664474 (E_RNA) where: Base-Base interactions energy: -603.515 where: short stacking energy: -256.195 Base-Backbone interact. energy: -2.738 local terms energy: -262.411867 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -818.758875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.758875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.758875 (E_RNA) where: Base-Base interactions energy: -557.342 where: short stacking energy: -227.831 Base-Backbone interact. energy: -1.530 local terms energy: -259.887066 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -780.368434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.368434 (E_RNA) where: Base-Base interactions energy: -538.896 where: short stacking energy: -241.588 Base-Backbone interact. energy: 0.911 local terms energy: -242.383500 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -70.958 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -727.900168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.900168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.900168 (E_RNA) where: Base-Base interactions energy: -484.045 where: short stacking energy: -216.736 Base-Backbone interact. energy: -0.093 local terms energy: -243.762494 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -70.797 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -643.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.650127 (E_RNA) where: Base-Base interactions energy: -445.992 where: short stacking energy: -171.289 Base-Backbone interact. energy: -2.393 local terms energy: -195.264654 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -25.492 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -470.586562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.586562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.586562 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -150.487 Base-Backbone interact. energy: -1.019 local terms energy: -178.245200 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -412.919393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.919393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.919393 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -124.023 Base-Backbone interact. energy: -1.523 local terms energy: -166.578980 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -342.383046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.383046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.383046 (E_RNA) where: Base-Base interactions energy: -180.851 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.112 local terms energy: -161.420098 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -291.427168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.427168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427168 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.950 local terms energy: -141.752570 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -884.914963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.914963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.914963 (E_RNA) where: Base-Base interactions energy: -619.883 where: short stacking energy: -257.486 Base-Backbone interact. energy: -2.646 local terms energy: -262.386100 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -847.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.513886 (E_RNA) where: Base-Base interactions energy: -582.573 where: short stacking energy: -265.158 Base-Backbone interact. energy: 1.143 local terms energy: -266.083776 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -79.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -834.634875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.634875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.634875 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -245.347 Base-Backbone interact. energy: -2.786 local terms energy: -266.165361 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -74.291 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -778.687889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.687889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.687889 (E_RNA) where: Base-Base interactions energy: -527.614 where: short stacking energy: -235.534 Base-Backbone interact. energy: -1.978 local terms energy: -249.095205 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -724.460216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.460216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.460216 (E_RNA) where: Base-Base interactions energy: -492.780 where: short stacking energy: -217.265 Base-Backbone interact. energy: -0.748 local terms energy: -230.932471 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -670.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.619472 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -193.979 Base-Backbone interact. energy: 0.817 local terms energy: -210.099447 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -45.262 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -434.401296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.401296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.401296 (E_RNA) where: Base-Base interactions energy: -258.019 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.638 local terms energy: -175.743805 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -430.922150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.922150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.922150 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -111.372 Base-Backbone interact. energy: -1.629 local terms energy: -184.842144 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -343.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.664954 (E_RNA) where: Base-Base interactions energy: -183.999 where: short stacking energy: -102.444 Base-Backbone interact. energy: -0.662 local terms energy: -159.004304 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -6.363 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -339.946728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.946728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.946728 (E_RNA) where: Base-Base interactions energy: -189.771 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.014 local terms energy: -150.161735 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -16.036 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: 415 Temperature: 0.900000 Total energy: -877.188486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.188486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.188486 (E_RNA) where: Base-Base interactions energy: -617.840 where: short stacking energy: -248.877 Base-Backbone interact. energy: -0.420 local terms energy: -258.929437 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -72.816 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -861.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.994586 (E_RNA) where: Base-Base interactions energy: -598.132 where: short stacking energy: -266.772 Base-Backbone interact. energy: -0.885 local terms energy: -262.977330 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -821.863261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.863261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.863261 (E_RNA) where: Base-Base interactions energy: -582.006 where: short stacking energy: -246.154 Base-Backbone interact. energy: -1.922 local terms energy: -237.935583 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -789.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.621969 (E_RNA) where: Base-Base interactions energy: -528.764 where: short stacking energy: -243.605 Base-Backbone interact. energy: -0.962 local terms energy: -259.895878 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -706.161707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.161707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.161707 (E_RNA) where: Base-Base interactions energy: -472.249 where: short stacking energy: -211.855 Base-Backbone interact. energy: -0.230 local terms energy: -233.682945 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -673.832118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.832118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.832118 (E_RNA) where: Base-Base interactions energy: -449.984 where: short stacking energy: -185.804 Base-Backbone interact. energy: 2.524 local terms energy: -226.372032 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.145 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -454.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.343555 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -141.688 Base-Backbone interact. energy: -1.223 local terms energy: -194.351382 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -27.719 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -351.149409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.149409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149409 (E_RNA) where: Base-Base interactions energy: -189.299 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.281 local terms energy: -161.569109 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -415.191572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.191572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191572 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -120.639 Base-Backbone interact. energy: -2.030 local terms energy: -183.370047 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -302.567809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.567809 (E_RNA) where: Base-Base interactions energy: -160.054 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.544 local terms energy: -141.970165 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -885.453408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.453408 (E_RNA) where: Base-Base interactions energy: -612.917 where: short stacking energy: -229.070 Base-Backbone interact. energy: -1.843 local terms energy: -270.693744 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -71.588 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -859.075101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.075101 (E_RNA) where: Base-Base interactions energy: -594.515 where: short stacking energy: -263.012 Base-Backbone interact. energy: -0.573 local terms energy: -263.987066 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -818.770962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.770962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.770962 (E_RNA) where: Base-Base interactions energy: -565.386 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.686 local terms energy: -252.698714 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -801.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.497765 (E_RNA) where: Base-Base interactions energy: -553.091 where: short stacking energy: -247.908 Base-Backbone interact. energy: -1.002 local terms energy: -247.405096 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -71.479 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -695.566178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.566178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.566178 (E_RNA) where: Base-Base interactions energy: -470.290 where: short stacking energy: -201.127 Base-Backbone interact. energy: -0.960 local terms energy: -224.316206 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -37.370 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -671.624217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.624217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.624217 (E_RNA) where: Base-Base interactions energy: -463.732 where: short stacking energy: -168.780 Base-Backbone interact. energy: -1.500 local terms energy: -206.392568 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -476.089742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.089742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.089742 (E_RNA) where: Base-Base interactions energy: -282.327 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.979 local terms energy: -192.783709 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -20.750 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -361.572144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.572144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.572144 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -114.131 Base-Backbone interact. energy: 4.340 local terms energy: -176.433385 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -380.003650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.003650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.003650 (E_RNA) where: Base-Base interactions energy: -218.368 where: short stacking energy: -104.607 Base-Backbone interact. energy: -1.245 local terms energy: -160.390578 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -15.548 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -308.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.802197 (E_RNA) where: Base-Base interactions energy: -149.369 where: short stacking energy: -79.521 Base-Backbone interact. energy: -1.154 local terms energy: -158.279953 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -886.048116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.048116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048116 (E_RNA) where: Base-Base interactions energy: -629.353 where: short stacking energy: -249.758 Base-Backbone interact. energy: -1.639 local terms energy: -255.056214 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -835.745240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.745240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.745240 (E_RNA) where: Base-Base interactions energy: -585.592 where: short stacking energy: -250.848 Base-Backbone interact. energy: -0.707 local terms energy: -249.446670 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -74.918 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -821.867978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.867978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.867978 (E_RNA) where: Base-Base interactions energy: -567.232 where: short stacking energy: -251.340 Base-Backbone interact. energy: -0.575 local terms energy: -254.061700 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -73.911 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: 417 Temperature: 1.050000 Total energy: -788.348124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.348124 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.780 local terms energy: -246.096305 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -711.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.292895 (E_RNA) where: Base-Base interactions energy: -482.671 where: short stacking energy: -218.672 Base-Backbone interact. energy: -1.330 local terms energy: -227.291023 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -31.333 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -672.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.190639 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -186.530 Base-Backbone interact. energy: -1.476 local terms energy: -228.158647 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -55.867 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: 417 Temperature: 1.200000 Total energy: -472.229269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.229269 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.904 local terms energy: -185.605843 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -23.073 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: 417 Temperature: 1.250000 Total energy: -439.609593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.609593 (E_RNA) where: Base-Base interactions energy: -273.033 where: short stacking energy: -114.647 Base-Backbone interact. energy: 0.066 local terms energy: -166.643012 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -23.983 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -325.429109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.429109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.429109 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.346 local terms energy: -163.685190 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -323.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.946001 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -106.600 Base-Backbone interact. energy: 2.734 local terms energy: -142.949123 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -908.072568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.072568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.072568 (E_RNA) where: Base-Base interactions energy: -636.562 where: short stacking energy: -248.232 Base-Backbone interact. energy: -1.558 local terms energy: -269.952034 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -840.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.253474 (E_RNA) where: Base-Base interactions energy: -586.074 where: short stacking energy: -238.088 Base-Backbone interact. energy: -0.719 local terms energy: -253.460535 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -813.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.015412 (E_RNA) where: Base-Base interactions energy: -566.670 where: short stacking energy: -241.058 Base-Backbone interact. energy: 1.129 local terms energy: -247.474846 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -68.378 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -786.408000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.408000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.408000 (E_RNA) where: Base-Base interactions energy: -534.771 where: short stacking energy: -236.423 Base-Backbone interact. energy: -0.397 local terms energy: -251.240071 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -69.621 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -710.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.999548 (E_RNA) where: Base-Base interactions energy: -486.800 where: short stacking energy: -217.705 Base-Backbone interact. energy: -1.981 local terms energy: -222.218002 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -59.274 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -676.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.138410 (E_RNA) where: Base-Base interactions energy: -447.798 where: short stacking energy: -182.556 Base-Backbone interact. energy: -3.227 local terms energy: -225.114101 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -426.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.255113 (E_RNA) where: Base-Base interactions energy: -259.509 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.268 local terms energy: -166.478579 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -23.255 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -426.891063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.891063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.891063 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.056 local terms energy: -177.259678 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -320.019703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.019703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.019703 (E_RNA) where: Base-Base interactions energy: -159.817 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.284 local terms energy: -159.918892 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -12.473 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -323.690884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.690884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.690884 (E_RNA) where: Base-Base interactions energy: -170.115 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.737 local terms energy: -152.839645 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -11.645 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -887.285546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.285546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.285546 (E_RNA) where: Base-Base interactions energy: -629.366 where: short stacking energy: -254.322 Base-Backbone interact. energy: -1.401 local terms energy: -256.518776 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -80.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -856.932338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.932338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.932338 (E_RNA) where: Base-Base interactions energy: -590.340 where: short stacking energy: -245.004 Base-Backbone interact. energy: -1.264 local terms energy: -265.328607 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -826.779748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.779748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.779748 (E_RNA) where: Base-Base interactions energy: -563.209 where: short stacking energy: -250.721 Base-Backbone interact. energy: -1.122 local terms energy: -262.448220 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -788.233241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.233241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.233241 (E_RNA) where: Base-Base interactions energy: -539.868 where: short stacking energy: -245.654 Base-Backbone interact. energy: -2.195 local terms energy: -246.171156 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -72.673 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -701.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.757214 (E_RNA) where: Base-Base interactions energy: -473.046 where: short stacking energy: -200.121 Base-Backbone interact. energy: 0.043 local terms energy: -228.754674 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -668.860625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.860625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.860625 (E_RNA) where: Base-Base interactions energy: -458.545 where: short stacking energy: -202.190 Base-Backbone interact. energy: -2.542 local terms energy: -207.773775 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -23.566 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -429.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.206467 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.591 local terms energy: -190.038307 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -355.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.774041 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -115.098 Base-Backbone interact. energy: -0.699 local terms energy: -162.362999 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -446.878148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.878148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.878148 (E_RNA) where: Base-Base interactions energy: -275.426 where: short stacking energy: -132.682 Base-Backbone interact. energy: -1.760 local terms energy: -169.692775 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -326.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.490779 (E_RNA) where: Base-Base interactions energy: -197.877 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.501 local terms energy: -128.112242 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -892.467682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.467682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.467682 (E_RNA) where: Base-Base interactions energy: -609.845 where: short stacking energy: -261.302 Base-Backbone interact. energy: 1.023 local terms energy: -283.645704 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -80.847 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -861.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.683650 (E_RNA) where: Base-Base interactions energy: -609.654 where: short stacking energy: -253.659 Base-Backbone interact. energy: -0.867 local terms energy: -251.162796 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -815.124622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.124622 (E_RNA) where: Base-Base interactions energy: -562.994 where: short stacking energy: -244.634 Base-Backbone interact. energy: -0.551 local terms energy: -251.578987 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -824.381110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.381110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.381110 (E_RNA) where: Base-Base interactions energy: -583.621 where: short stacking energy: -252.922 Base-Backbone interact. energy: 1.470 local terms energy: -242.230118 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -711.906719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.906719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.906719 (E_RNA) where: Base-Base interactions energy: -468.929 where: short stacking energy: -208.754 Base-Backbone interact. energy: 0.047 local terms energy: -243.024745 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -54.560 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -696.724065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.724065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.724065 (E_RNA) where: Base-Base interactions energy: -476.621 where: short stacking energy: -190.490 Base-Backbone interact. energy: 4.061 local terms energy: -224.163904 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -477.224803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224803 (E_RNA) where: Base-Base interactions energy: -278.945 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.322 local terms energy: -197.958569 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -359.561015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.561015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.561015 (E_RNA) where: Base-Base interactions energy: -195.913 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.932 local terms energy: -162.715842 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -16.288 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -423.715958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.715958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715958 (E_RNA) where: Base-Base interactions energy: -271.820 where: short stacking energy: -120.672 Base-Backbone interact. energy: 3.127 local terms energy: -155.023106 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -299.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017578 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -90.972 Base-Backbone interact. energy: 0.900 local terms energy: -141.402439 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -882.502994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.502994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.502994 (E_RNA) where: Base-Base interactions energy: -598.167 where: short stacking energy: -265.554 Base-Backbone interact. energy: -2.617 local terms energy: -281.718674 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -848.451618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.451618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.451618 (E_RNA) where: Base-Base interactions energy: -584.898 where: short stacking energy: -240.754 Base-Backbone interact. energy: -0.581 local terms energy: -262.972156 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -817.649834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.649834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.649834 (E_RNA) where: Base-Base interactions energy: -560.278 where: short stacking energy: -242.468 Base-Backbone interact. energy: -0.145 local terms energy: -257.226535 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -70.439 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -779.253790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.253790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.253790 (E_RNA) where: Base-Base interactions energy: -539.375 where: short stacking energy: -227.614 Base-Backbone interact. energy: -1.144 local terms energy: -238.734674 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -63.110 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -705.336219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.336219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.336219 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -209.684 Base-Backbone interact. energy: 0.054 local terms energy: -254.655103 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -67.565 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -670.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.742654 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -190.055 Base-Backbone interact. energy: -1.210 local terms energy: -210.755892 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -23.434 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -502.726122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.726122 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -138.163 Base-Backbone interact. energy: -1.014 local terms energy: -185.222923 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -353.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181167 (E_RNA) where: Base-Base interactions energy: -207.352 where: short stacking energy: -89.914 Base-Backbone interact. energy: -2.530 local terms energy: -143.298388 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -412.702415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.702415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.702415 (E_RNA) where: Base-Base interactions energy: -260.392 where: short stacking energy: -128.113 Base-Backbone interact. energy: 1.230 local terms energy: -153.539947 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -11.074 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: 421 Temperature: 1.350000 Total energy: -297.401035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.401035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.401035 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -82.603 Base-Backbone interact. energy: 0.240 local terms energy: -143.687290 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -894.397978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.397978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.397978 (E_RNA) where: Base-Base interactions energy: -639.785 where: short stacking energy: -246.474 Base-Backbone interact. energy: -2.578 local terms energy: -252.035038 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -835.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.244198 (E_RNA) where: Base-Base interactions energy: -586.800 where: short stacking energy: -236.979 Base-Backbone interact. energy: 1.955 local terms energy: -250.398969 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -70.169 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -812.711374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.711374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.711374 (E_RNA) where: Base-Base interactions energy: -549.252 where: short stacking energy: -244.798 Base-Backbone interact. energy: -0.932 local terms energy: -262.527132 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -803.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.589289 (E_RNA) where: Base-Base interactions energy: -562.239 where: short stacking energy: -245.901 Base-Backbone interact. energy: -0.070 local terms energy: -241.280460 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -66.026 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -688.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640992 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -193.608 Base-Backbone interact. energy: -1.040 local terms energy: -220.344473 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -653.541752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.541752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.541752 (E_RNA) where: Base-Base interactions energy: -449.969 where: short stacking energy: -192.313 Base-Backbone interact. energy: -0.682 local terms energy: -202.890621 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -512.038018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038018 (E_RNA) where: Base-Base interactions energy: -324.400 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.751 local terms energy: -186.886206 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -465.592437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.592437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.592437 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.976 local terms energy: -180.487151 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -450.292784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.292784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.292784 (E_RNA) where: Base-Base interactions energy: -290.931 where: short stacking energy: -142.807 Base-Backbone interact. energy: 0.762 local terms energy: -160.123576 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -312.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364341 (E_RNA) where: Base-Base interactions energy: -166.839 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.214 local terms energy: -145.310877 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -909.184335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.184335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.184335 (E_RNA) where: Base-Base interactions energy: -637.280 where: short stacking energy: -261.278 Base-Backbone interact. energy: -0.548 local terms energy: -271.356619 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -837.792167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.792167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.792167 (E_RNA) where: Base-Base interactions energy: -576.247 where: short stacking energy: -241.541 Base-Backbone interact. energy: -0.944 local terms energy: -260.600572 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -820.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.560712 (E_RNA) where: Base-Base interactions energy: -567.516 where: short stacking energy: -252.489 Base-Backbone interact. energy: 0.218 local terms energy: -253.262900 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -819.205699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.205699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.205699 (E_RNA) where: Base-Base interactions energy: -563.399 where: short stacking energy: -255.125 Base-Backbone interact. energy: -2.575 local terms energy: -253.231890 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -694.335322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.335322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.335322 (E_RNA) where: Base-Base interactions energy: -475.295 where: short stacking energy: -214.157 Base-Backbone interact. energy: -0.032 local terms energy: -219.008603 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -692.592495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.592495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.592495 (E_RNA) where: Base-Base interactions energy: -463.842 where: short stacking energy: -196.925 Base-Backbone interact. energy: -2.707 local terms energy: -226.043156 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -509.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979710 (E_RNA) where: Base-Base interactions energy: -330.451 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.792 local terms energy: -178.736852 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -30.230 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -516.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685673 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -155.406 Base-Backbone interact. energy: -2.811 local terms energy: -185.704828 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -34.936 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -455.531430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.531430 (E_RNA) where: Base-Base interactions energy: -280.020 where: short stacking energy: -136.374 Base-Backbone interact. energy: 0.362 local terms energy: -175.873279 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -330.654810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654810 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -82.238 Base-Backbone interact. energy: 1.747 local terms energy: -147.193068 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -896.108048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.108048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.108048 (E_RNA) where: Base-Base interactions energy: -617.619 where: short stacking energy: -256.377 Base-Backbone interact. energy: -2.256 local terms energy: -276.232608 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -856.929993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.929993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.929993 (E_RNA) where: Base-Base interactions energy: -597.979 where: short stacking energy: -257.172 Base-Backbone interact. energy: -0.506 local terms energy: -258.445155 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -827.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.865165 (E_RNA) where: Base-Base interactions energy: -571.990 where: short stacking energy: -261.039 Base-Backbone interact. energy: -1.199 local terms energy: -254.675500 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -71.394 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -789.072131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.072131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.072131 (E_RNA) where: Base-Base interactions energy: -541.725 where: short stacking energy: -222.240 Base-Backbone interact. energy: -1.629 local terms energy: -245.717555 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -71.546 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -711.637838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.637838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.637838 (E_RNA) where: Base-Base interactions energy: -469.879 where: short stacking energy: -213.725 Base-Backbone interact. energy: -2.060 local terms energy: -239.698862 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -63.600 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -695.808945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.808945 (E_RNA) where: Base-Base interactions energy: -464.368 where: short stacking energy: -199.299 Base-Backbone interact. energy: 0.785 local terms energy: -232.226031 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -557.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282321 (E_RNA) where: Base-Base interactions energy: -345.102 where: short stacking energy: -170.719 Base-Backbone interact. energy: -1.648 local terms energy: -210.531883 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -21.770 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: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -511.309171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.309171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.309171 (E_RNA) where: Base-Base interactions energy: -335.687 where: short stacking energy: -130.094 Base-Backbone interact. energy: -1.663 local terms energy: -173.959298 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -32.037 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: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -436.919193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.919193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.919193 (E_RNA) where: Base-Base interactions energy: -270.783 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.597 local terms energy: -165.539459 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -293.789103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.789103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789103 (E_RNA) where: Base-Base interactions energy: -147.351 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.731 local terms energy: -145.707054 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -885.761453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.761453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.761453 (E_RNA) where: Base-Base interactions energy: -609.898 where: short stacking energy: -258.451 Base-Backbone interact. energy: -2.572 local terms energy: -273.290860 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -859.365973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.365973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.365973 (E_RNA) where: Base-Base interactions energy: -584.036 where: short stacking energy: -265.427 Base-Backbone interact. energy: -0.882 local terms energy: -274.448058 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -812.876081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.876081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.876081 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -250.700 Base-Backbone interact. energy: -0.543 local terms energy: -261.554556 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -789.482767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.482767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.482767 (E_RNA) where: Base-Base interactions energy: -546.104 where: short stacking energy: -246.120 Base-Backbone interact. energy: -0.756 local terms energy: -242.622621 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -73.895 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: 425 Temperature: 1.100000 Total energy: -691.957303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.957303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.957303 (E_RNA) where: Base-Base interactions energy: -457.724 where: short stacking energy: -202.767 Base-Backbone interact. energy: -1.807 local terms energy: -232.425857 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -55.883 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -647.572236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.572236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.572236 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.445 local terms energy: -209.780270 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -580.116681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116681 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -153.624 Base-Backbone interact. energy: -2.060 local terms energy: -199.112969 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -39.576 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.953740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953740 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -160.469 Base-Backbone interact. energy: -1.510 local terms energy: -184.394501 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -443.777157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.777157 (E_RNA) where: Base-Base interactions energy: -277.576 where: short stacking energy: -124.479 Base-Backbone interact. energy: -2.734 local terms energy: -163.466445 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -321.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571442 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -95.040 Base-Backbone interact. energy: 3.042 local terms energy: -131.571414 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -868.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.239368 (E_RNA) where: Base-Base interactions energy: -595.263 where: short stacking energy: -265.524 Base-Backbone interact. energy: -1.463 local terms energy: -271.513251 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -76.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -862.686646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.686646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.686646 (E_RNA) where: Base-Base interactions energy: -605.571 where: short stacking energy: -268.696 Base-Backbone interact. energy: 1.845 local terms energy: -258.960069 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -772.792893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.792893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.792893 (E_RNA) where: Base-Base interactions energy: -535.589 where: short stacking energy: -219.768 Base-Backbone interact. energy: -1.325 local terms energy: -235.878849 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -770.720690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.720690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.720690 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -231.442 Base-Backbone interact. energy: 2.152 local terms energy: -251.096113 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -689.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245376 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -197.315 Base-Backbone interact. energy: -0.686 local terms energy: -227.165035 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -666.818195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.818195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.818195 (E_RNA) where: Base-Base interactions energy: -455.034 where: short stacking energy: -190.623 Base-Backbone interact. energy: -3.056 local terms energy: -208.728403 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -581.984542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984542 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -161.223 Base-Backbone interact. energy: -1.567 local terms energy: -223.162884 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -34.664 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -544.550045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550045 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -158.160 Base-Backbone interact. energy: -1.181 local terms energy: -183.191986 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -435.071204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.071204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.071204 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -135.686 Base-Backbone interact. energy: -1.247 local terms energy: -177.944257 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -291.232208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.232208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.232208 (E_RNA) where: Base-Base interactions energy: -141.098 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.868 local terms energy: -149.266267 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: 3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -864.607145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.607145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.607145 (E_RNA) where: Base-Base interactions energy: -594.907 where: short stacking energy: -263.222 Base-Backbone interact. energy: -1.333 local terms energy: -268.366392 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -882.750599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.750599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.750599 (E_RNA) where: Base-Base interactions energy: -618.775 where: short stacking energy: -248.503 Base-Backbone interact. energy: -2.057 local terms energy: -261.918608 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -784.156466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.156466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.156466 (E_RNA) where: Base-Base interactions energy: -532.272 where: short stacking energy: -228.047 Base-Backbone interact. energy: -0.825 local terms energy: -251.059222 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -68.258 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -802.647633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.647633 (E_RNA) where: Base-Base interactions energy: -561.737 where: short stacking energy: -230.843 Base-Backbone interact. energy: 3.082 local terms energy: -243.992145 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -68.479 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -708.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.360549 (E_RNA) where: Base-Base interactions energy: -477.703 where: short stacking energy: -204.005 Base-Backbone interact. energy: -1.685 local terms energy: -228.972419 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -667.410868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.410868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410868 (E_RNA) where: Base-Base interactions energy: -458.551 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.776 local terms energy: -208.083509 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -53.509 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -587.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314599 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -178.349 Base-Backbone interact. energy: 1.100 local terms energy: -214.338205 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -546.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.651300 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -165.958 Base-Backbone interact. energy: -1.525 local terms energy: -197.788251 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -433.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.997434 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -120.860 Base-Backbone interact. energy: -1.264 local terms energy: -180.129591 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -266.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676853 (E_RNA) where: Base-Base interactions energy: -141.039 where: short stacking energy: -71.877 Base-Backbone interact. energy: 2.751 local terms energy: -128.388420 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -857.938804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.938804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.938804 (E_RNA) where: Base-Base interactions energy: -576.147 where: short stacking energy: -244.869 Base-Backbone interact. energy: -1.080 local terms energy: -280.712368 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -857.833836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.833836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.833836 (E_RNA) where: Base-Base interactions energy: -594.266 where: short stacking energy: -255.962 Base-Backbone interact. energy: -2.899 local terms energy: -260.668616 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -834.879727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.879727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.879727 (E_RNA) where: Base-Base interactions energy: -564.983 where: short stacking energy: -252.735 Base-Backbone interact. energy: -3.261 local terms energy: -266.635266 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -81.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -766.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.102420 (E_RNA) where: Base-Base interactions energy: -524.287 where: short stacking energy: -231.706 Base-Backbone interact. energy: -1.345 local terms energy: -240.469909 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -717.199323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.199323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.199323 (E_RNA) where: Base-Base interactions energy: -463.560 where: short stacking energy: -211.370 Base-Backbone interact. energy: -1.637 local terms energy: -252.002706 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -670.792800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.792800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.792800 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -204.428 Base-Backbone interact. energy: -1.057 local terms energy: -227.603303 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -57.212 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -611.224491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224491 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -177.270 Base-Backbone interact. energy: -1.696 local terms energy: -214.336577 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -46.541 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -586.380207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380207 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -169.434 Base-Backbone interact. energy: 0.591 local terms energy: -173.662551 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -419.630418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.630418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.630418 (E_RNA) where: Base-Base interactions energy: -256.833 where: short stacking energy: -125.540 Base-Backbone interact. energy: 2.539 local terms energy: -165.336092 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -16.987 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -290.202981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.202981 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -77.705 Base-Backbone interact. energy: -1.612 local terms energy: -156.261934 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -878.379699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.379699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.379699 (E_RNA) where: Base-Base interactions energy: -602.673 where: short stacking energy: -244.620 Base-Backbone interact. energy: -2.063 local terms energy: -273.644460 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -82.877 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: 429 Temperature: 0.950000 Total energy: -885.883643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.883643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.883643 (E_RNA) where: Base-Base interactions energy: -616.686 where: short stacking energy: -259.195 Base-Backbone interact. energy: -0.009 local terms energy: -269.188846 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -80.931 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -823.431436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.431436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.431436 (E_RNA) where: Base-Base interactions energy: -561.226 where: short stacking energy: -254.876 Base-Backbone interact. energy: -0.221 local terms energy: -261.984829 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -794.201436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.201436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.201436 (E_RNA) where: Base-Base interactions energy: -565.184 where: short stacking energy: -255.530 Base-Backbone interact. energy: -0.781 local terms energy: -228.236143 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -721.101810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.101810 (E_RNA) where: Base-Base interactions energy: -483.033 where: short stacking energy: -208.023 Base-Backbone interact. energy: 0.864 local terms energy: -238.932615 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -67.141 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -664.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.023624 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -193.959 Base-Backbone interact. energy: -3.329 local terms energy: -213.396222 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -578.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076758 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.440 local terms energy: -200.568248 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -583.210321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210321 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -163.948 Base-Backbone interact. energy: -1.157 local terms energy: -198.144192 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -414.696709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.696709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696709 (E_RNA) where: Base-Base interactions energy: -273.532 where: short stacking energy: -114.733 Base-Backbone interact. energy: -2.614 local terms energy: -138.550914 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -302.908532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.908532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.908532 (E_RNA) where: Base-Base interactions energy: -167.131 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.866 local terms energy: -134.912101 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -873.836687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.836687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.836687 (E_RNA) where: Base-Base interactions energy: -597.053 where: short stacking energy: -252.762 Base-Backbone interact. energy: 0.130 local terms energy: -276.913395 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -878.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.663211 (E_RNA) where: Base-Base interactions energy: -597.252 where: short stacking energy: -250.981 Base-Backbone interact. energy: -1.045 local terms energy: -280.365687 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -829.481669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.481669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.481669 (E_RNA) where: Base-Base interactions energy: -582.128 where: short stacking energy: -244.234 Base-Backbone interact. energy: -0.881 local terms energy: -246.473368 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -773.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.394012 (E_RNA) where: Base-Base interactions energy: -528.463 where: short stacking energy: -239.764 Base-Backbone interact. energy: -0.262 local terms energy: -244.669024 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -73.781 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -710.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.970083 (E_RNA) where: Base-Base interactions energy: -484.242 where: short stacking energy: -218.990 Base-Backbone interact. energy: -0.844 local terms energy: -225.884144 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -638.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.108691 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -180.688 Base-Backbone interact. energy: 1.047 local terms energy: -213.914159 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -579.951436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951436 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.132 local terms energy: -189.239452 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -561.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989743 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.303 local terms energy: -193.107149 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -431.001589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.001589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.001589 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.425 local terms energy: -151.740088 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.541 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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -308.155959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.155959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155959 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -93.288 Base-Backbone interact. energy: -1.742 local terms energy: -154.775557 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -872.869680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.869680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.869680 (E_RNA) where: Base-Base interactions energy: -595.078 where: short stacking energy: -243.538 Base-Backbone interact. energy: -1.674 local terms energy: -276.118196 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -858.930854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.930854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.930854 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -257.510 Base-Backbone interact. energy: -0.455 local terms energy: -256.003958 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -78.092 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -827.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.952193 (E_RNA) where: Base-Base interactions energy: -562.883 where: short stacking energy: -249.645 Base-Backbone interact. energy: -1.265 local terms energy: -263.804264 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -75.268 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -752.937490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.937490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.937490 (E_RNA) where: Base-Base interactions energy: -513.521 where: short stacking energy: -212.981 Base-Backbone interact. energy: -0.526 local terms energy: -238.890530 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -69.220 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -711.384041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.384041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384041 (E_RNA) where: Base-Base interactions energy: -492.859 where: short stacking energy: -223.772 Base-Backbone interact. energy: 0.506 local terms energy: -219.030834 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -661.317011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.317011 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -193.123 Base-Backbone interact. energy: -2.323 local terms energy: -214.496527 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -41.344 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -579.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452516 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.019 local terms energy: -179.888336 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -469.101356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101356 (E_RNA) where: Base-Base interactions energy: -280.668 where: short stacking energy: -145.682 Base-Backbone interact. energy: 6.975 local terms energy: -195.408457 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -22.094 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -532.326604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326604 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -155.986 Base-Backbone interact. energy: 3.795 local terms energy: -182.082666 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -312.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.915924 (E_RNA) where: Base-Base interactions energy: -169.590 where: short stacking energy: -86.492 Base-Backbone interact. energy: -2.001 local terms energy: -141.325567 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -881.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.602412 (E_RNA) where: Base-Base interactions energy: -623.841 where: short stacking energy: -250.715 Base-Backbone interact. energy: -0.871 local terms energy: -256.890642 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -76.064 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -856.436859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.436859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.436859 (E_RNA) where: Base-Base interactions energy: -584.566 where: short stacking energy: -248.452 Base-Backbone interact. energy: 0.736 local terms energy: -272.606865 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -809.552252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.552252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.552252 (E_RNA) where: Base-Base interactions energy: -547.693 where: short stacking energy: -234.907 Base-Backbone interact. energy: -2.631 local terms energy: -259.228699 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -799.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.823885 (E_RNA) where: Base-Base interactions energy: -561.262 where: short stacking energy: -249.090 Base-Backbone interact. energy: -0.032 local terms energy: -238.529788 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -686.087901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.087901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.087901 (E_RNA) where: Base-Base interactions energy: -471.355 where: short stacking energy: -194.425 Base-Backbone interact. energy: -3.708 local terms energy: -211.024753 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -27.023 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -690.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.367685 (E_RNA) where: Base-Base interactions energy: -451.494 where: short stacking energy: -180.524 Base-Backbone interact. energy: -1.562 local terms energy: -237.312408 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -561.912971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912971 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.916 local terms energy: -204.172813 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -467.799716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.799716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799716 (E_RNA) where: Base-Base interactions energy: -316.126 where: short stacking energy: -144.937 Base-Backbone interact. energy: 0.004 local terms energy: -151.678442 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -28.040 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -512.878478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878478 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -149.855 Base-Backbone interact. energy: -1.213 local terms energy: -181.559526 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.479 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -325.767133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767133 (E_RNA) where: Base-Base interactions energy: -176.723 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.939 local terms energy: -148.105325 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -872.926816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.926816 (E_RNA) where: Base-Base interactions energy: -594.532 where: short stacking energy: -228.955 Base-Backbone interact. energy: -1.768 local terms energy: -276.627220 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -862.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.631655 (E_RNA) where: Base-Base interactions energy: -589.717 where: short stacking energy: -246.044 Base-Backbone interact. energy: -0.888 local terms energy: -272.026680 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -83.671 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -787.526719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.526719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.526719 (E_RNA) where: Base-Base interactions energy: -547.124 where: short stacking energy: -244.933 Base-Backbone interact. energy: -1.887 local terms energy: -238.515914 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -70.988 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -788.097381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.097381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.097381 (E_RNA) where: Base-Base interactions energy: -546.896 where: short stacking energy: -226.730 Base-Backbone interact. energy: -1.615 local terms energy: -239.586192 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -696.331382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.331382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.331382 (E_RNA) where: Base-Base interactions energy: -492.531 where: short stacking energy: -212.023 Base-Backbone interact. energy: -2.327 local terms energy: -201.473395 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -58.475 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -665.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.477761 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -189.614 Base-Backbone interact. energy: -1.036 local terms energy: -204.269393 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -615.932133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.932133 (E_RNA) where: Base-Base interactions energy: -411.124 where: short stacking energy: -164.700 Base-Backbone interact. energy: -1.004 local terms energy: -203.803397 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -592.054857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054857 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.434 local terms energy: -203.482061 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.926 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -448.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.295385 (E_RNA) where: Base-Base interactions energy: -271.007 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.246 local terms energy: -177.041582 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -325.376042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376042 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.514 local terms energy: -162.728765 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -15.710 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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -864.289647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.289647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.289647 (E_RNA) where: Base-Base interactions energy: -605.929 where: short stacking energy: -247.222 Base-Backbone interact. energy: -0.101 local terms energy: -258.260103 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -72.691 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -869.585753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.585753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.585753 (E_RNA) where: Base-Base interactions energy: -605.778 where: short stacking energy: -254.766 Base-Backbone interact. energy: -0.632 local terms energy: -263.175517 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -71.608 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -798.293611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.293611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.293611 (E_RNA) where: Base-Base interactions energy: -536.275 where: short stacking energy: -244.610 Base-Backbone interact. energy: -1.138 local terms energy: -260.880672 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -781.492613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.492613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.492613 (E_RNA) where: Base-Base interactions energy: -546.394 where: short stacking energy: -247.744 Base-Backbone interact. energy: 0.514 local terms energy: -235.612563 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -731.103459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.103459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.103459 (E_RNA) where: Base-Base interactions energy: -488.368 where: short stacking energy: -210.367 Base-Backbone interact. energy: -0.098 local terms energy: -242.637623 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -674.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.819666 (E_RNA) where: Base-Base interactions energy: -457.577 where: short stacking energy: -185.208 Base-Backbone interact. energy: -1.746 local terms energy: -215.497319 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -45.291 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -601.476087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476087 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.647 local terms energy: -210.218748 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -540.690181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690181 (E_RNA) where: Base-Base interactions energy: -361.645 where: short stacking energy: -157.948 Base-Backbone interact. energy: -1.333 local terms energy: -177.712670 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -32.842 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: 434 Temperature: 1.300000 Total energy: -449.526375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.526375 (E_RNA) where: Base-Base interactions energy: -297.131 where: short stacking energy: -137.765 Base-Backbone interact. energy: -1.391 local terms energy: -151.004394 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -324.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.865129 (E_RNA) where: Base-Base interactions energy: -178.439 where: short stacking energy: -79.538 Base-Backbone interact. energy: 2.535 local terms energy: -148.960333 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -2.055 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -882.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.702490 (E_RNA) where: Base-Base interactions energy: -610.696 where: short stacking energy: -255.762 Base-Backbone interact. energy: -1.428 local terms energy: -270.578831 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -838.041154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.041154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.041154 (E_RNA) where: Base-Base interactions energy: -580.309 where: short stacking energy: -232.650 Base-Backbone interact. energy: -3.262 local terms energy: -254.469836 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -69.295 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -802.600068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.600068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.600068 (E_RNA) where: Base-Base interactions energy: -550.811 where: short stacking energy: -249.435 Base-Backbone interact. energy: -0.727 local terms energy: -251.061814 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -791.984137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.984137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.984137 (E_RNA) where: Base-Base interactions energy: -552.945 where: short stacking energy: -247.378 Base-Backbone interact. energy: -0.637 local terms energy: -238.401782 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -66.655 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -704.672468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.672468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.672468 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -215.175 Base-Backbone interact. energy: 4.810 local terms energy: -234.565959 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -664.187790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.187790 (E_RNA) where: Base-Base interactions energy: -451.307 where: short stacking energy: -195.341 Base-Backbone interact. energy: -0.039 local terms energy: -212.841916 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -611.570186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570186 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -173.848 Base-Backbone interact. energy: 0.222 local terms energy: -207.362648 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -44.683 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -579.314301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314301 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -163.587 Base-Backbone interact. energy: 0.292 local terms energy: -199.755226 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -41.850 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -413.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765253 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -109.138 Base-Backbone interact. energy: 2.331 local terms energy: -168.265439 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -309.409695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.409695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.409695 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -90.525 Base-Backbone interact. energy: 2.570 local terms energy: -150.466761 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -6.410 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -894.554892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.554892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.554892 (E_RNA) where: Base-Base interactions energy: -612.767 where: short stacking energy: -264.623 Base-Backbone interact. energy: 0.130 local terms energy: -281.917701 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -841.489950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.489950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.489950 (E_RNA) where: Base-Base interactions energy: -581.803 where: short stacking energy: -233.214 Base-Backbone interact. energy: -2.135 local terms energy: -257.552191 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -796.807987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.807987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.807987 (E_RNA) where: Base-Base interactions energy: -537.139 where: short stacking energy: -241.501 Base-Backbone interact. energy: 1.298 local terms energy: -260.966460 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -770.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.991846 (E_RNA) where: Base-Base interactions energy: -530.592 where: short stacking energy: -225.289 Base-Backbone interact. energy: -0.689 local terms energy: -239.711345 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -701.890149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.890149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.890149 (E_RNA) where: Base-Base interactions energy: -463.767 where: short stacking energy: -210.722 Base-Backbone interact. energy: -2.558 local terms energy: -235.565071 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -662.278860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.278860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.278860 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -187.088 Base-Backbone interact. energy: 0.177 local terms energy: -217.909937 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -605.510639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510639 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -162.729 Base-Backbone interact. energy: 2.116 local terms energy: -209.677437 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -578.401355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401355 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.727 local terms energy: -204.662259 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -437.584714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.584714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.584714 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -124.257 Base-Backbone interact. energy: 1.813 local terms energy: -163.245002 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -19.520 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -294.029786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.029786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.029786 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.994 local terms energy: -138.938180 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: 7.240 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -902.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.968213 (E_RNA) where: Base-Base interactions energy: -618.694 where: short stacking energy: -266.436 Base-Backbone interact. energy: -1.746 local terms energy: -282.527880 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -84.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -850.230121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.230121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.230121 (E_RNA) where: Base-Base interactions energy: -579.151 where: short stacking energy: -231.686 Base-Backbone interact. energy: -0.924 local terms energy: -270.155597 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -72.831 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -799.949601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.949601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.949601 (E_RNA) where: Base-Base interactions energy: -530.137 where: short stacking energy: -240.172 Base-Backbone interact. energy: 0.181 local terms energy: -269.994070 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -74.028 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -776.601090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.601090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.601090 (E_RNA) where: Base-Base interactions energy: -531.819 where: short stacking energy: -235.905 Base-Backbone interact. energy: -1.039 local terms energy: -243.742617 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -717.158310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.158310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.158310 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.986 local terms energy: -237.612672 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -670.378781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.378781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.378781 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -197.120 Base-Backbone interact. energy: 1.451 local terms energy: -223.753730 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -620.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.019781 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.406 local terms energy: -200.270165 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.243 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -582.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617715 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.761 local terms energy: -198.557783 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -414.489225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.489225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489225 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.363 local terms energy: -162.295812 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -30.675 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -295.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.559549 (E_RNA) where: Base-Base interactions energy: -127.672 where: short stacking energy: -82.897 Base-Backbone interact. energy: -2.154 local terms energy: -165.733262 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: 2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -867.822360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.822360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.822360 (E_RNA) where: Base-Base interactions energy: -593.476 where: short stacking energy: -227.070 Base-Backbone interact. energy: -1.248 local terms energy: -273.097576 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -842.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.808899 (E_RNA) where: Base-Base interactions energy: -576.644 where: short stacking energy: -256.205 Base-Backbone interact. energy: -1.517 local terms energy: -264.648283 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -73.170 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -797.652224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.652224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.652224 (E_RNA) where: Base-Base interactions energy: -548.251 where: short stacking energy: -243.389 Base-Backbone interact. energy: -1.197 local terms energy: -248.204337 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -68.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -759.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.693010 (E_RNA) where: Base-Base interactions energy: -527.316 where: short stacking energy: -230.145 Base-Backbone interact. energy: -1.215 local terms energy: -231.162083 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -720.426224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426224 (E_RNA) where: Base-Base interactions energy: -481.275 where: short stacking energy: -213.494 Base-Backbone interact. energy: 1.235 local terms energy: -240.385848 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -633.924362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.924362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.924362 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -176.757 Base-Backbone interact. energy: 1.314 local terms energy: -209.236734 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -644.198189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.198189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.198189 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -182.380 Base-Backbone interact. energy: 0.474 local terms energy: -210.577398 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -32.671 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -585.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635390 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.523 local terms energy: -185.259488 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -432.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.774209 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.909 local terms energy: -175.637278 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -327.914939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914939 (E_RNA) where: Base-Base interactions energy: -164.904 where: short stacking energy: -91.141 Base-Backbone interact. energy: -1.420 local terms energy: -161.590882 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -888.524605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.524605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.524605 (E_RNA) where: Base-Base interactions energy: -614.119 where: short stacking energy: -251.475 Base-Backbone interact. energy: -2.309 local terms energy: -272.096680 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -77.738 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: 439 Temperature: 0.950000 Total energy: -854.307034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.307034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.307034 (E_RNA) where: Base-Base interactions energy: -585.413 where: short stacking energy: -245.358 Base-Backbone interact. energy: -1.563 local terms energy: -267.330536 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -80.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -807.528802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.528802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.528802 (E_RNA) where: Base-Base interactions energy: -543.877 where: short stacking energy: -240.498 Base-Backbone interact. energy: -1.988 local terms energy: -261.663753 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -754.691358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.691358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.691358 (E_RNA) where: Base-Base interactions energy: -511.568 where: short stacking energy: -222.125 Base-Backbone interact. energy: -2.136 local terms energy: -240.988209 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -68.334 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -749.592985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.592985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.592985 (E_RNA) where: Base-Base interactions energy: -515.281 where: short stacking energy: -219.812 Base-Backbone interact. energy: 1.562 local terms energy: -235.873671 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -64.284 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -638.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.296160 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -182.794 Base-Backbone interact. energy: -1.538 local terms energy: -214.027936 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -44.477 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -614.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267814 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -188.185 Base-Backbone interact. energy: -0.200 local terms energy: -223.859583 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -50.851 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -582.805572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805572 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.960 local terms energy: -189.245277 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -35.095 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -410.681992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.681992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.681992 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.569 local terms energy: -165.187627 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -29.054 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -318.044757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.044757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.044757 (E_RNA) where: Base-Base interactions energy: -170.312 where: short stacking energy: -90.006 Base-Backbone interact. energy: -1.152 local terms energy: -146.580156 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -855.003568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.003568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.003568 (E_RNA) where: Base-Base interactions energy: -592.868 where: short stacking energy: -250.399 Base-Backbone interact. energy: -1.193 local terms energy: -260.942423 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -866.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.378172 (E_RNA) where: Base-Base interactions energy: -610.452 where: short stacking energy: -241.793 Base-Backbone interact. energy: -1.464 local terms energy: -254.462583 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -823.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.804100 (E_RNA) where: Base-Base interactions energy: -564.928 where: short stacking energy: -244.305 Base-Backbone interact. energy: -0.874 local terms energy: -258.002307 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -785.286097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.286097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.286097 (E_RNA) where: Base-Base interactions energy: -540.135 where: short stacking energy: -257.028 Base-Backbone interact. energy: 2.449 local terms energy: -247.599814 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -76.550 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -724.659607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.659607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.659607 (E_RNA) where: Base-Base interactions energy: -486.073 where: short stacking energy: -224.426 Base-Backbone interact. energy: -1.328 local terms energy: -237.258957 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -58.141 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -640.027372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.027372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027372 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.679 local terms energy: -214.625569 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -48.847 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -596.613252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613252 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -169.779 Base-Backbone interact. energy: 3.016 local terms energy: -186.974350 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -586.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390633 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -172.405 Base-Backbone interact. energy: 0.282 local terms energy: -195.205563 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -403.736312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.736312 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -121.546 Base-Backbone interact. energy: 2.474 local terms energy: -161.833380 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -13.722 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -296.248640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.248640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248640 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.552 local terms energy: -139.345909 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -11.254 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -864.251836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.251836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.251836 (E_RNA) where: Base-Base interactions energy: -597.238 where: short stacking energy: -257.510 Base-Backbone interact. energy: -2.356 local terms energy: -264.657784 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -849.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.225346 (E_RNA) where: Base-Base interactions energy: -612.385 where: short stacking energy: -239.255 Base-Backbone interact. energy: -0.694 local terms energy: -236.146535 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -781.817837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.817837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.817837 (E_RNA) where: Base-Base interactions energy: -517.043 where: short stacking energy: -235.106 Base-Backbone interact. energy: -1.158 local terms energy: -263.616716 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -790.538491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.538491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.538491 (E_RNA) where: Base-Base interactions energy: -558.589 where: short stacking energy: -244.276 Base-Backbone interact. energy: 0.822 local terms energy: -232.770848 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -62.665 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -716.367974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.367974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367974 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -218.062 Base-Backbone interact. energy: 5.110 local terms energy: -226.626486 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -628.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.857517 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -188.826 Base-Backbone interact. energy: -0.935 local terms energy: -210.485526 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -650.498742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.498742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.498742 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -190.350 Base-Backbone interact. energy: -1.718 local terms energy: -216.655572 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -575.687846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687846 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -172.269 Base-Backbone interact. energy: -1.559 local terms energy: -196.975129 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -438.356303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.356303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.356303 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.770 local terms energy: -170.435351 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -293.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.078739 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -78.145 Base-Backbone interact. energy: 3.221 local terms energy: -142.733308 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -857.577630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.577630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.577630 (E_RNA) where: Base-Base interactions energy: -582.404 where: short stacking energy: -261.997 Base-Backbone interact. energy: -2.198 local terms energy: -272.975640 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -847.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.549499 (E_RNA) where: Base-Base interactions energy: -576.672 where: short stacking energy: -238.443 Base-Backbone interact. energy: -2.207 local terms energy: -268.670391 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -68.995 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -790.416228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.416228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.416228 (E_RNA) where: Base-Base interactions energy: -527.915 where: short stacking energy: -232.866 Base-Backbone interact. energy: -1.807 local terms energy: -260.694505 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -69.267 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -766.433926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.433926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.433926 (E_RNA) where: Base-Base interactions energy: -526.809 where: short stacking energy: -237.538 Base-Backbone interact. energy: -0.313 local terms energy: -239.311504 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -748.006414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.006414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.006414 (E_RNA) where: Base-Base interactions energy: -500.004 where: short stacking energy: -223.832 Base-Backbone interact. energy: 0.242 local terms energy: -248.244432 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -595.957002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957002 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -188.993 Base-Backbone interact. energy: -0.549 local terms energy: -203.196232 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -54.977 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -613.141026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.141026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.141026 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -187.580 Base-Backbone interact. energy: -0.919 local terms energy: -203.990267 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -40.192 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -580.239891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.239891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239891 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -150.822 Base-Backbone interact. energy: -1.137 local terms energy: -177.787277 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -33.273 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -431.465750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.465750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.465750 (E_RNA) where: Base-Base interactions energy: -275.785 where: short stacking energy: -132.276 Base-Backbone interact. energy: 0.112 local terms energy: -155.793595 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -19.034 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -290.551377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.551377 (E_RNA) where: Base-Base interactions energy: -152.259 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.452 local terms energy: -137.840515 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -866.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.512440 (E_RNA) where: Base-Base interactions energy: -589.998 where: short stacking energy: -256.099 Base-Backbone interact. energy: -0.243 local terms energy: -276.271449 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -827.946074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.946074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.946074 (E_RNA) where: Base-Base interactions energy: -587.022 where: short stacking energy: -243.721 Base-Backbone interact. energy: -1.176 local terms energy: -239.748009 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -828.509311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.509311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.509311 (E_RNA) where: Base-Base interactions energy: -565.523 where: short stacking energy: -250.842 Base-Backbone interact. energy: 0.139 local terms energy: -263.125402 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -78.302 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -787.575208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.575208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.575208 (E_RNA) where: Base-Base interactions energy: -545.190 where: short stacking energy: -239.628 Base-Backbone interact. energy: -0.304 local terms energy: -242.081818 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -700.477186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.477186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.477186 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -199.120 Base-Backbone interact. energy: 0.147 local terms energy: -218.142601 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -644.685525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.685525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685525 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -192.004 Base-Backbone interact. energy: -0.254 local terms energy: -217.043198 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -576.685188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685188 (E_RNA) where: Base-Base interactions energy: -384.424 where: short stacking energy: -179.398 Base-Backbone interact. energy: 0.898 local terms energy: -193.159198 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -587.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849923 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -163.600 Base-Backbone interact. energy: -1.329 local terms energy: -192.786664 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -43.988 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: 443 Temperature: 1.300000 Total energy: -429.383854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383854 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.291 local terms energy: -166.473532 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -306.209584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.209584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.209584 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -104.481 Base-Backbone interact. energy: 0.409 local terms energy: -126.394810 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -868.106350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.106350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.106350 (E_RNA) where: Base-Base interactions energy: -603.010 where: short stacking energy: -247.081 Base-Backbone interact. energy: -1.126 local terms energy: -263.970850 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -80.017 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -822.522751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.522751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.522751 (E_RNA) where: Base-Base interactions energy: -550.815 where: short stacking energy: -213.720 Base-Backbone interact. energy: -1.199 local terms energy: -270.509170 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -805.827347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.827347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.827347 (E_RNA) where: Base-Base interactions energy: -556.568 where: short stacking energy: -249.288 Base-Backbone interact. energy: 2.065 local terms energy: -251.324611 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -70.732 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -775.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.938546 (E_RNA) where: Base-Base interactions energy: -547.952 where: short stacking energy: -230.666 Base-Backbone interact. energy: 0.170 local terms energy: -228.155852 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -69.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -682.076041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.076041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.076041 (E_RNA) where: Base-Base interactions energy: -452.293 where: short stacking energy: -196.991 Base-Backbone interact. energy: -0.320 local terms energy: -229.463387 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -54.686 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -673.693243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.693243 (E_RNA) where: Base-Base interactions energy: -476.296 where: short stacking energy: -191.334 Base-Backbone interact. energy: -0.348 local terms energy: -197.048796 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -599.529716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529716 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.548 local terms energy: -197.673540 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -38.251 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.859645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859645 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -182.996 Base-Backbone interact. energy: -1.303 local terms energy: -176.419512 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -433.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.929495 (E_RNA) where: Base-Base interactions energy: -262.268 where: short stacking energy: -139.755 Base-Backbone interact. energy: 0.780 local terms energy: -172.440694 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -319.461026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.461026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.461026 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -106.486 Base-Backbone interact. energy: 4.722 local terms energy: -154.704362 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -884.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.206372 (E_RNA) where: Base-Base interactions energy: -605.325 where: short stacking energy: -260.090 Base-Backbone interact. energy: -2.064 local terms energy: -276.817734 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -78.893 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: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -821.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.563042 (E_RNA) where: Base-Base interactions energy: -565.589 where: short stacking energy: -228.657 Base-Backbone interact. energy: -2.125 local terms energy: -253.849198 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -806.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.170192 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -245.031 Base-Backbone interact. energy: -0.047 local terms energy: -258.742399 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -787.876066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.876066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.876066 (E_RNA) where: Base-Base interactions energy: -546.363 where: short stacking energy: -244.247 Base-Backbone interact. energy: -0.414 local terms energy: -241.098881 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -69.325 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: 445 Temperature: 1.100000 Total energy: -670.633766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.633766 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -197.687 Base-Backbone interact. energy: 2.381 local terms energy: -224.007707 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -738.827421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.827421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.827421 (E_RNA) where: Base-Base interactions energy: -502.420 where: short stacking energy: -217.795 Base-Backbone interact. energy: -1.322 local terms energy: -235.085635 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -604.641896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641896 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -171.976 Base-Backbone interact. energy: 1.572 local terms energy: -182.179857 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -545.388793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.388793 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -163.843 Base-Backbone interact. energy: 1.438 local terms energy: -192.745121 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -27.591 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -369.762465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762465 (E_RNA) where: Base-Base interactions energy: -223.997 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.815 local terms energy: -144.950346 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -14.054 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -325.702231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.702231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.702231 (E_RNA) where: Base-Base interactions energy: -179.987 where: short stacking energy: -85.156 Base-Backbone interact. energy: 1.825 local terms energy: -147.540974 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -867.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.802704 (E_RNA) where: Base-Base interactions energy: -595.591 where: short stacking energy: -260.434 Base-Backbone interact. energy: -0.160 local terms energy: -272.051586 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -826.276392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.276392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.276392 (E_RNA) where: Base-Base interactions energy: -581.863 where: short stacking energy: -242.668 Base-Backbone interact. energy: 0.894 local terms energy: -245.307408 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -73.609 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: 446 Temperature: 1.000000 Total energy: -804.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.362744 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -245.335 Base-Backbone interact. energy: -1.623 local terms energy: -261.014349 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -70.890 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -766.915001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.915001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.915001 (E_RNA) where: Base-Base interactions energy: -521.552 where: short stacking energy: -236.913 Base-Backbone interact. energy: -0.820 local terms energy: -244.543291 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -70.234 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -756.115342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.115342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.115342 (E_RNA) where: Base-Base interactions energy: -522.543 where: short stacking energy: -236.041 Base-Backbone interact. energy: -1.449 local terms energy: -232.122414 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -61.009 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: 446 Temperature: 1.150000 Total energy: -680.264360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.264360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.264360 (E_RNA) where: Base-Base interactions energy: -453.279 where: short stacking energy: -182.322 Base-Backbone interact. energy: -0.922 local terms energy: -226.063289 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -27.944 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -594.634062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634062 (E_RNA) where: Base-Base interactions energy: -377.027 where: short stacking energy: -185.517 Base-Backbone interact. energy: -0.707 local terms energy: -216.899837 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -26.610 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -513.460341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.460341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460341 (E_RNA) where: Base-Base interactions energy: -320.490 where: short stacking energy: -138.674 Base-Backbone interact. energy: -2.214 local terms energy: -190.756635 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -335.364893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.364893 (E_RNA) where: Base-Base interactions energy: -174.285 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.628 local terms energy: -160.452544 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -346.595121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595121 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -98.306 Base-Backbone interact. energy: -1.242 local terms energy: -156.218224 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -16.243 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -870.072357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.072357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.072357 (E_RNA) where: Base-Base interactions energy: -594.612 where: short stacking energy: -245.302 Base-Backbone interact. energy: 0.005 local terms energy: -275.465357 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -75.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -829.407680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.407680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.407680 (E_RNA) where: Base-Base interactions energy: -580.175 where: short stacking energy: -251.415 Base-Backbone interact. energy: -0.890 local terms energy: -248.342611 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -67.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -820.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.503671 (E_RNA) where: Base-Base interactions energy: -563.724 where: short stacking energy: -233.122 Base-Backbone interact. energy: -0.731 local terms energy: -256.048768 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -789.360521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.360521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.360521 (E_RNA) where: Base-Base interactions energy: -550.080 where: short stacking energy: -241.370 Base-Backbone interact. energy: 0.682 local terms energy: -239.963077 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -73.179 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -765.045916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.045916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.045916 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -227.163 Base-Backbone interact. energy: -0.928 local terms energy: -241.717078 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -609.377944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377944 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -187.244 Base-Backbone interact. energy: -1.229 local terms energy: -216.128252 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -711.371058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.371058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.371058 (E_RNA) where: Base-Base interactions energy: -487.601 where: short stacking energy: -218.252 Base-Backbone interact. energy: -1.801 local terms energy: -221.968382 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -386.627361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627361 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.652 local terms energy: -157.840269 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -16.615 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -512.175706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.175706 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -141.802 Base-Backbone interact. energy: -1.221 local terms energy: -175.589567 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -25.232 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -355.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588121 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -112.894 Base-Backbone interact. energy: -1.739 local terms energy: -120.968059 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -6.872 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -867.071388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.071388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.071388 (E_RNA) where: Base-Base interactions energy: -596.713 where: short stacking energy: -261.605 Base-Backbone interact. energy: -2.523 local terms energy: -267.836233 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -835.995886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.995886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.995886 (E_RNA) where: Base-Base interactions energy: -570.320 where: short stacking energy: -257.227 Base-Backbone interact. energy: 2.321 local terms energy: -267.996117 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -76.008 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -802.111228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.111228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.111228 (E_RNA) where: Base-Base interactions energy: -553.957 where: short stacking energy: -230.202 Base-Backbone interact. energy: -0.385 local terms energy: -247.769202 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -797.562111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.562111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.562111 (E_RNA) where: Base-Base interactions energy: -558.758 where: short stacking energy: -218.009 Base-Backbone interact. energy: -2.371 local terms energy: -236.433856 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -716.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.382789 (E_RNA) where: Base-Base interactions energy: -481.127 where: short stacking energy: -208.477 Base-Backbone interact. energy: -1.996 local terms energy: -233.259599 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -589.097996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097996 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -188.247 Base-Backbone interact. energy: -1.734 local terms energy: -208.431061 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -47.822 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -716.337033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.337033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.337033 (E_RNA) where: Base-Base interactions energy: -481.763 where: short stacking energy: -215.282 Base-Backbone interact. energy: 0.389 local terms energy: -234.962361 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -351.878395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.878395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878395 (E_RNA) where: Base-Base interactions energy: -171.300 where: short stacking energy: -79.524 Base-Backbone interact. energy: 0.025 local terms energy: -180.602890 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -7.968 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -500.900217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900217 (E_RNA) where: Base-Base interactions energy: -338.685 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.095 local terms energy: -162.120516 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -325.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368629 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -93.876 Base-Backbone interact. energy: -0.552 local terms energy: -152.669235 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -855.328736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.328736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.328736 (E_RNA) where: Base-Base interactions energy: -580.934 where: short stacking energy: -253.288 Base-Backbone interact. energy: -0.339 local terms energy: -274.056091 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -74.569 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -810.217793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.217793 (E_RNA) where: Base-Base interactions energy: -559.938 where: short stacking energy: -249.158 Base-Backbone interact. energy: -1.455 local terms energy: -248.825167 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -802.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.892723 (E_RNA) where: Base-Base interactions energy: -542.281 where: short stacking energy: -231.826 Base-Backbone interact. energy: -0.193 local terms energy: -260.418629 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -799.712906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.712906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.712906 (E_RNA) where: Base-Base interactions energy: -540.133 where: short stacking energy: -213.831 Base-Backbone interact. energy: -3.141 local terms energy: -256.438855 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -67.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -718.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.431412 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -211.041 Base-Backbone interact. energy: -0.736 local terms energy: -223.546415 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -59.364 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -745.429613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.429613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.429613 (E_RNA) where: Base-Base interactions energy: -515.386 where: short stacking energy: -213.751 Base-Backbone interact. energy: -0.290 local terms energy: -229.753948 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -65.173 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.620257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620257 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -178.607 Base-Backbone interact. energy: 0.060 local terms energy: -194.404901 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -39.924 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -437.438436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.438436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.438436 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -111.896 Base-Backbone interact. energy: -1.340 local terms energy: -178.988295 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -319.999756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999756 (E_RNA) where: Base-Base interactions energy: -161.674 where: short stacking energy: -92.537 Base-Backbone interact. energy: -2.095 local terms energy: -156.229954 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -5.868 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -320.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.040107 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -98.659 Base-Backbone interact. energy: -0.970 local terms energy: -155.301622 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -4.596 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -873.681172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.681172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.681172 (E_RNA) where: Base-Base interactions energy: -599.776 where: short stacking energy: -256.294 Base-Backbone interact. energy: -1.483 local terms energy: -272.422500 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -80.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -833.673717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.673717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.673717 (E_RNA) where: Base-Base interactions energy: -572.247 where: short stacking energy: -263.873 Base-Backbone interact. energy: -0.339 local terms energy: -261.087964 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -800.769927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.769927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.769927 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -236.214 Base-Backbone interact. energy: -0.689 local terms energy: -256.497815 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -792.366812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.366812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.366812 (E_RNA) where: Base-Base interactions energy: -562.349 where: short stacking energy: -235.547 Base-Backbone interact. energy: -1.189 local terms energy: -228.828837 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -739.250605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.250605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.250605 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -194.004 Base-Backbone interact. energy: -0.554 local terms energy: -239.086415 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -737.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.057416 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -217.530 Base-Backbone interact. energy: -0.687 local terms energy: -235.763274 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -566.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130446 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -170.834 Base-Backbone interact. energy: -1.355 local terms energy: -196.034814 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -437.870351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.870351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.870351 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -120.588 Base-Backbone interact. energy: 0.479 local terms energy: -177.747243 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -19.744 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -340.506128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.506128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506128 (E_RNA) where: Base-Base interactions energy: -182.486 where: short stacking energy: -96.350 Base-Backbone interact. energy: -1.873 local terms energy: -156.147425 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -346.869840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.869840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869840 (E_RNA) where: Base-Base interactions energy: -188.433 where: short stacking energy: -98.428 Base-Backbone interact. energy: 0.105 local terms energy: -158.542448 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -877.791648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.791648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.791648 (E_RNA) where: Base-Base interactions energy: -595.200 where: short stacking energy: -255.447 Base-Backbone interact. energy: -2.099 local terms energy: -280.492527 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -808.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.659909 (E_RNA) where: Base-Base interactions energy: -555.675 where: short stacking energy: -252.050 Base-Backbone interact. energy: -0.553 local terms energy: -252.431421 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -73.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -795.528936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.528936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.528936 (E_RNA) where: Base-Base interactions energy: -525.833 where: short stacking energy: -226.974 Base-Backbone interact. energy: -0.755 local terms energy: -268.940752 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -815.916626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.916626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.916626 (E_RNA) where: Base-Base interactions energy: -559.297 where: short stacking energy: -239.237 Base-Backbone interact. energy: -1.575 local terms energy: -255.045129 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -75.447 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -796.760129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.760129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.760129 (E_RNA) where: Base-Base interactions energy: -554.594 where: short stacking energy: -234.217 Base-Backbone interact. energy: -3.051 local terms energy: -239.115315 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -701.804805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.804805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.804805 (E_RNA) where: Base-Base interactions energy: -465.371 where: short stacking energy: -191.622 Base-Backbone interact. energy: 0.195 local terms energy: -236.628525 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -580.835397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835397 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -187.191 Base-Backbone interact. energy: 0.668 local terms energy: -189.554371 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -441.243872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.243872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.243872 (E_RNA) where: Base-Base interactions energy: -248.411 where: short stacking energy: -113.730 Base-Backbone interact. energy: 2.606 local terms energy: -195.438628 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -319.992022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.992022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992022 (E_RNA) where: Base-Base interactions energy: -177.644 where: short stacking energy: -80.367 Base-Backbone interact. energy: -2.008 local terms energy: -140.340481 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -310.114578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114578 (E_RNA) where: Base-Base interactions energy: -170.071 where: short stacking energy: -97.418 Base-Backbone interact. energy: -1.330 local terms energy: -138.713149 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -3.013 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -872.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.222607 (E_RNA) where: Base-Base interactions energy: -593.621 where: short stacking energy: -261.126 Base-Backbone interact. energy: -1.790 local terms energy: -276.812063 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -82.107 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -799.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.347070 (E_RNA) where: Base-Base interactions energy: -547.231 where: short stacking energy: -235.590 Base-Backbone interact. energy: -1.078 local terms energy: -251.037888 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -828.765970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.765970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.765970 (E_RNA) where: Base-Base interactions energy: -567.352 where: short stacking energy: -254.226 Base-Backbone interact. energy: -0.862 local terms energy: -260.552066 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -80.751 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -781.475890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.475890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.475890 (E_RNA) where: Base-Base interactions energy: -548.540 where: short stacking energy: -234.385 Base-Backbone interact. energy: -0.640 local terms energy: -232.295782 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -751.768409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.768409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.768409 (E_RNA) where: Base-Base interactions energy: -510.853 where: short stacking energy: -216.757 Base-Backbone interact. energy: -1.607 local terms energy: -239.308832 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -721.116877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.116877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.116877 (E_RNA) where: Base-Base interactions energy: -520.958 where: short stacking energy: -217.971 Base-Backbone interact. energy: -1.642 local terms energy: -198.516373 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -23.145 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -604.698279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.698279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698279 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -182.935 Base-Backbone interact. energy: -1.517 local terms energy: -209.611162 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -428.689733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.689733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.689733 (E_RNA) where: Base-Base interactions energy: -262.706 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.374 local terms energy: -165.609049 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -18.774 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -325.256309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256309 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -88.390 Base-Backbone interact. energy: 0.206 local terms energy: -160.102734 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -309.828888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.828888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.828888 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -82.921 Base-Backbone interact. energy: -2.516 local terms energy: -147.754999 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -864.771889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.771889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.771889 (E_RNA) where: Base-Base interactions energy: -591.522 where: short stacking energy: -253.938 Base-Backbone interact. energy: -1.998 local terms energy: -271.251921 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -840.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.775802 (E_RNA) where: Base-Base interactions energy: -572.318 where: short stacking energy: -245.272 Base-Backbone interact. energy: -3.362 local terms energy: -265.095221 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -796.626403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.626403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.626403 (E_RNA) where: Base-Base interactions energy: -549.310 where: short stacking energy: -235.105 Base-Backbone interact. energy: 0.528 local terms energy: -247.844534 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -67.062 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -762.729418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.729418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.729418 (E_RNA) where: Base-Base interactions energy: -530.912 where: short stacking energy: -226.291 Base-Backbone interact. energy: 1.819 local terms energy: -233.636006 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -799.720489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.720489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.720489 (E_RNA) where: Base-Base interactions energy: -547.928 where: short stacking energy: -233.761 Base-Backbone interact. energy: -0.191 local terms energy: -251.601686 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -63.655 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: 453 Temperature: 1.150000 Total energy: -744.010289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.010289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.010289 (E_RNA) where: Base-Base interactions energy: -506.380 where: short stacking energy: -194.110 Base-Backbone interact. energy: -2.770 local terms energy: -234.860165 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -586.348991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348991 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -183.790 Base-Backbone interact. energy: -1.250 local terms energy: -210.819466 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -36.221 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -370.382948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.382948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382948 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.787 local terms energy: -156.055514 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -415.344049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.344049 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -126.091 Base-Backbone interact. energy: -2.983 local terms energy: -165.153020 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -275.740866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.740866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.740866 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -84.952 Base-Backbone interact. energy: 0.138 local terms energy: -131.817014 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -0.967 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -860.504532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.504532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.504532 (E_RNA) where: Base-Base interactions energy: -595.371 where: short stacking energy: -249.391 Base-Backbone interact. energy: -0.144 local terms energy: -264.989162 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -75.445 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -849.590254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.590254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.590254 (E_RNA) where: Base-Base interactions energy: -585.630 where: short stacking energy: -262.882 Base-Backbone interact. energy: -0.735 local terms energy: -263.225573 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -817.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.514625 (E_RNA) where: Base-Base interactions energy: -558.326 where: short stacking energy: -243.694 Base-Backbone interact. energy: -2.689 local terms energy: -256.499335 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -769.126095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.126095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.126095 (E_RNA) where: Base-Base interactions energy: -534.137 where: short stacking energy: -231.869 Base-Backbone interact. energy: -1.628 local terms energy: -233.360675 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -773.597332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.597332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.597332 (E_RNA) where: Base-Base interactions energy: -541.253 where: short stacking energy: -221.486 Base-Backbone interact. energy: -1.180 local terms energy: -231.164749 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -25.372 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -783.603510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.603510 (E_RNA) where: Base-Base interactions energy: -555.041 where: short stacking energy: -239.113 Base-Backbone interact. energy: 0.062 local terms energy: -228.624988 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -549.551788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551788 (E_RNA) where: Base-Base interactions energy: -360.713 where: short stacking energy: -162.356 Base-Backbone interact. energy: 0.298 local terms energy: -189.137491 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -380.428777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.428777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.428777 (E_RNA) where: Base-Base interactions energy: -209.622 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.814 local terms energy: -169.993112 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -427.592588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.592588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.592588 (E_RNA) where: Base-Base interactions energy: -271.302 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.785 local terms energy: -155.505083 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -208.205797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.205797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205797 (E_RNA) where: Base-Base interactions energy: -55.342 where: short stacking energy: -52.961 Base-Backbone interact. energy: 0.282 local terms energy: -153.145459 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 7.609 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -858.100704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.100704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.100704 (E_RNA) where: Base-Base interactions energy: -601.585 where: short stacking energy: -247.781 Base-Backbone interact. energy: -1.580 local terms energy: -254.936175 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -72.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -850.565711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.565711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.565711 (E_RNA) where: Base-Base interactions energy: -591.824 where: short stacking energy: -260.068 Base-Backbone interact. energy: -0.182 local terms energy: -258.559332 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -79.268 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -819.737628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.737628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.737628 (E_RNA) where: Base-Base interactions energy: -561.125 where: short stacking energy: -243.562 Base-Backbone interact. energy: -0.841 local terms energy: -257.771849 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -789.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.032904 (E_RNA) where: Base-Base interactions energy: -552.144 where: short stacking energy: -203.135 Base-Backbone interact. energy: -2.427 local terms energy: -234.462316 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -63.020 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -757.322267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.322267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.322267 (E_RNA) where: Base-Base interactions energy: -527.984 where: short stacking energy: -232.744 Base-Backbone interact. energy: -0.714 local terms energy: -228.623552 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -763.983429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.983429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.983429 (E_RNA) where: Base-Base interactions energy: -545.891 where: short stacking energy: -229.522 Base-Backbone interact. energy: 1.378 local terms energy: -219.470657 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -66.578 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: 455 Temperature: 1.200000 Total energy: -603.065053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065053 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -178.470 Base-Backbone interact. energy: -0.998 local terms energy: -216.460708 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -441.221144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.221144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221144 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.119 local terms energy: -175.139175 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -17.132 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -343.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536220 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -107.059 Base-Backbone interact. energy: 3.851 local terms energy: -160.428698 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -9.784 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: 455 Temperature: 1.350000 Total energy: -211.607080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607080 (E_RNA) where: Base-Base interactions energy: -74.711 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.929 local terms energy: -135.967594 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -861.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.932804 (E_RNA) where: Base-Base interactions energy: -586.102 where: short stacking energy: -260.256 Base-Backbone interact. energy: -0.426 local terms energy: -275.405163 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -79.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -864.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.010520 (E_RNA) where: Base-Base interactions energy: -595.903 where: short stacking energy: -246.654 Base-Backbone interact. energy: -1.310 local terms energy: -266.797546 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -74.367 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -813.528657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.528657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.528657 (E_RNA) where: Base-Base interactions energy: -566.012 where: short stacking energy: -221.826 Base-Backbone interact. energy: -2.438 local terms energy: -245.078636 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -65.936 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -816.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.698315 (E_RNA) where: Base-Base interactions energy: -551.767 where: short stacking energy: -238.527 Base-Backbone interact. energy: -1.302 local terms energy: -263.629653 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -64.487 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -768.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.324829 (E_RNA) where: Base-Base interactions energy: -530.832 where: short stacking energy: -230.374 Base-Backbone interact. energy: -2.372 local terms energy: -235.120507 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -720.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.159817 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.399 local terms energy: -216.395157 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -59.241 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.907014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907014 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -178.831 Base-Backbone interact. energy: -0.204 local terms energy: -192.578255 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -454.854985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.854985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.854985 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -135.194 Base-Backbone interact. energy: -1.273 local terms energy: -174.643974 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -330.604091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.604091 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -101.223 Base-Backbone interact. energy: 0.416 local terms energy: -156.634381 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -222.559371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.559371 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -67.202 Base-Backbone interact. energy: -1.107 local terms energy: -152.785672 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -848.367090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.367090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.367090 (E_RNA) where: Base-Base interactions energy: -581.725 where: short stacking energy: -247.037 Base-Backbone interact. energy: -0.262 local terms energy: -266.379646 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -859.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.654860 (E_RNA) where: Base-Base interactions energy: -588.068 where: short stacking energy: -249.755 Base-Backbone interact. energy: -2.432 local terms energy: -269.154537 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -799.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.192736 (E_RNA) where: Base-Base interactions energy: -541.561 where: short stacking energy: -227.294 Base-Backbone interact. energy: -1.163 local terms energy: -256.468589 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -69.584 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -809.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.550928 (E_RNA) where: Base-Base interactions energy: -564.337 where: short stacking energy: -237.082 Base-Backbone interact. energy: -1.298 local terms energy: -243.916212 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -71.953 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -730.537574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.537574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.537574 (E_RNA) where: Base-Base interactions energy: -496.033 where: short stacking energy: -225.277 Base-Backbone interact. energy: 0.658 local terms energy: -235.162542 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -65.151 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -739.896229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.896229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.896229 (E_RNA) where: Base-Base interactions energy: -522.512 where: short stacking energy: -232.503 Base-Backbone interact. energy: -1.493 local terms energy: -215.890479 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -61.102 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -576.847395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847395 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -184.457 Base-Backbone interact. energy: -1.532 local terms energy: -199.332787 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -29.594 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -454.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.468938 (E_RNA) where: Base-Base interactions energy: -271.183 where: short stacking energy: -117.207 Base-Backbone interact. energy: 3.217 local terms energy: -186.502207 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -328.196066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.196066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196066 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.542 local terms energy: -152.968498 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -15.644 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -210.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758034 (E_RNA) where: Base-Base interactions energy: -89.143 where: short stacking energy: -60.249 Base-Backbone interact. energy: 0.124 local terms energy: -121.739556 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -22.809 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -878.972093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.972093 (E_RNA) where: Base-Base interactions energy: -602.003 where: short stacking energy: -248.066 Base-Backbone interact. energy: -0.522 local terms energy: -276.447971 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -861.313174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.313174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.313174 (E_RNA) where: Base-Base interactions energy: -587.675 where: short stacking energy: -254.805 Base-Backbone interact. energy: -0.774 local terms energy: -272.863648 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -805.007999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.007999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.007999 (E_RNA) where: Base-Base interactions energy: -550.638 where: short stacking energy: -230.987 Base-Backbone interact. energy: -1.408 local terms energy: -252.962613 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -68.780 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -803.058928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.058928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.058928 (E_RNA) where: Base-Base interactions energy: -550.692 where: short stacking energy: -232.765 Base-Backbone interact. energy: -0.411 local terms energy: -251.955351 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -70.429 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -762.080010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.080010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.080010 (E_RNA) where: Base-Base interactions energy: -528.472 where: short stacking energy: -218.370 Base-Backbone interact. energy: -1.131 local terms energy: -232.477665 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -704.890600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.890600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.890600 (E_RNA) where: Base-Base interactions energy: -472.941 where: short stacking energy: -197.427 Base-Backbone interact. energy: -2.357 local terms energy: -229.593104 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -577.887974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887974 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -169.350 Base-Backbone interact. energy: -1.740 local terms energy: -177.618482 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -453.418560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.418560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.418560 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.734 local terms energy: -190.495364 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -308.178662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.178662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.178662 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.746 local terms energy: -165.544202 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -209.406044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.406044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.406044 (E_RNA) where: Base-Base interactions energy: -61.831 where: short stacking energy: -58.361 Base-Backbone interact. energy: -1.533 local terms energy: -146.042391 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: 12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -881.203223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.203223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.203223 (E_RNA) where: Base-Base interactions energy: -604.577 where: short stacking energy: -256.201 Base-Backbone interact. energy: -2.588 local terms energy: -274.037995 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -838.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.598541 (E_RNA) where: Base-Base interactions energy: -571.124 where: short stacking energy: -249.115 Base-Backbone interact. energy: -0.322 local terms energy: -267.152735 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -78.904 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: 459 Temperature: 1.000000 Total energy: -802.337334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.337334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.337334 (E_RNA) where: Base-Base interactions energy: -548.625 where: short stacking energy: -235.416 Base-Backbone interact. energy: -1.654 local terms energy: -252.058315 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -65.703 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: 459 Temperature: 1.050000 Total energy: -787.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.871995 (E_RNA) where: Base-Base interactions energy: -535.567 where: short stacking energy: -226.443 Base-Backbone interact. energy: -1.131 local terms energy: -251.174014 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -68.457 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -769.964699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.964699 (E_RNA) where: Base-Base interactions energy: -530.579 where: short stacking energy: -223.479 Base-Backbone interact. energy: 0.254 local terms energy: -239.640319 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -742.729054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.729054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.729054 (E_RNA) where: Base-Base interactions energy: -520.576 where: short stacking energy: -217.306 Base-Backbone interact. energy: 0.189 local terms energy: -222.342192 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -591.112134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112134 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -161.676 Base-Backbone interact. energy: -2.385 local terms energy: -199.807526 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -46.725 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -473.120999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.120999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120999 (E_RNA) where: Base-Base interactions energy: -298.322 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.352 local terms energy: -174.446628 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -296.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.712505 (E_RNA) where: Base-Base interactions energy: -135.243 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.270 local terms energy: -161.199943 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -222.025454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.025454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.025454 (E_RNA) where: Base-Base interactions energy: -85.793 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.397 local terms energy: -135.834996 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -865.756084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.756084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.756084 (E_RNA) where: Base-Base interactions energy: -587.414 where: short stacking energy: -262.567 Base-Backbone interact. energy: -3.180 local terms energy: -275.162265 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -82.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -848.305381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.305381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.305381 (E_RNA) where: Base-Base interactions energy: -564.449 where: short stacking energy: -227.395 Base-Backbone interact. energy: -1.165 local terms energy: -282.690891 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -79.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -809.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.904556 (E_RNA) where: Base-Base interactions energy: -573.943 where: short stacking energy: -223.497 Base-Backbone interact. energy: -1.236 local terms energy: -234.725065 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -799.788210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.788210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.788210 (E_RNA) where: Base-Base interactions energy: -558.113 where: short stacking energy: -240.320 Base-Backbone interact. energy: 2.041 local terms energy: -243.716676 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -68.174 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: 460 Temperature: 1.100000 Total energy: -763.857692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.857692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.857692 (E_RNA) where: Base-Base interactions energy: -528.998 where: short stacking energy: -224.596 Base-Backbone interact. energy: 1.605 local terms energy: -236.465250 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -737.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.786409 (E_RNA) where: Base-Base interactions energy: -523.840 where: short stacking energy: -235.773 Base-Backbone interact. energy: -0.234 local terms energy: -213.712074 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -57.014 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -588.769243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769243 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -167.321 Base-Backbone interact. energy: -1.401 local terms energy: -203.280048 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -430.150246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.150246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.150246 (E_RNA) where: Base-Base interactions energy: -271.158 where: short stacking energy: -126.271 Base-Backbone interact. energy: -1.504 local terms energy: -157.488749 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -311.953013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.953013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.953013 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -79.907 Base-Backbone interact. energy: 1.960 local terms energy: -178.819814 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -216.142988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142988 (E_RNA) where: Base-Base interactions energy: -92.902 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.324 local terms energy: -122.917373 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: 14.125 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: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -855.495533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.495533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.495533 (E_RNA) where: Base-Base interactions energy: -580.432 where: short stacking energy: -260.570 Base-Backbone interact. energy: -0.928 local terms energy: -274.136084 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -831.923463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.923463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.923463 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -244.609 Base-Backbone interact. energy: -1.753 local terms energy: -259.022109 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -72.848 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: 461 Temperature: 1.000000 Total energy: -826.803901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.803901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.803901 (E_RNA) where: Base-Base interactions energy: -551.970 where: short stacking energy: -231.092 Base-Backbone interact. energy: -0.689 local terms energy: -274.145109 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -74.728 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: 461 Temperature: 1.050000 Total energy: -784.998069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.998069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.998069 (E_RNA) where: Base-Base interactions energy: -552.466 where: short stacking energy: -232.466 Base-Backbone interact. energy: -1.454 local terms energy: -231.078139 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -757.247278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.247278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.247278 (E_RNA) where: Base-Base interactions energy: -520.244 where: short stacking energy: -223.198 Base-Backbone interact. energy: -1.361 local terms energy: -235.642109 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -58.910 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -738.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.517774 (E_RNA) where: Base-Base interactions energy: -514.922 where: short stacking energy: -231.088 Base-Backbone interact. energy: -0.388 local terms energy: -223.208001 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -66.434 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -617.407024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.407024 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -183.262 Base-Backbone interact. energy: -0.964 local terms energy: -198.796973 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -49.923 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -465.763016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.763016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763016 (E_RNA) where: Base-Base interactions energy: -273.817 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.004 local terms energy: -191.942309 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -25.700 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -378.222570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.222570 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -112.365 Base-Backbone interact. energy: -1.741 local terms energy: -159.837541 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -228.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.529418 (E_RNA) where: Base-Base interactions energy: -90.837 where: short stacking energy: -78.958 Base-Backbone interact. energy: -1.086 local terms energy: -136.606684 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: 5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -863.592033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.592033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.592033 (E_RNA) where: Base-Base interactions energy: -588.181 where: short stacking energy: -274.109 Base-Backbone interact. energy: -0.171 local terms energy: -275.239576 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -78.901 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: 462 Temperature: 0.950000 Total energy: -822.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.520225 (E_RNA) where: Base-Base interactions energy: -574.724 where: short stacking energy: -244.473 Base-Backbone interact. energy: 0.555 local terms energy: -248.351406 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -821.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.009983 (E_RNA) where: Base-Base interactions energy: -567.797 where: short stacking energy: -244.438 Base-Backbone interact. energy: -2.373 local terms energy: -250.839923 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -67.665 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: 462 Temperature: 1.050000 Total energy: -804.807302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.807302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.807302 (E_RNA) where: Base-Base interactions energy: -558.185 where: short stacking energy: -235.754 Base-Backbone interact. energy: 0.323 local terms energy: -246.945233 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -741.836415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.836415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.836415 (E_RNA) where: Base-Base interactions energy: -519.520 where: short stacking energy: -229.897 Base-Backbone interact. energy: -0.366 local terms energy: -221.950685 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -742.105463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.105463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.105463 (E_RNA) where: Base-Base interactions energy: -537.182 where: short stacking energy: -226.804 Base-Backbone interact. energy: -1.658 local terms energy: -203.265469 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -600.225115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225115 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.046 local terms energy: -195.688145 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -445.177916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.177916 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -118.261 Base-Backbone interact. energy: 0.159 local terms energy: -176.668718 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -328.088013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088013 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -114.897 Base-Backbone interact. energy: -1.917 local terms energy: -146.016933 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -212.815788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815788 (E_RNA) where: Base-Base interactions energy: -93.610 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.840 local terms energy: -118.365427 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: 10.906 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -857.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.746109 (E_RNA) where: Base-Base interactions energy: -585.919 where: short stacking energy: -267.459 Base-Backbone interact. energy: -2.264 local terms energy: -269.563193 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -78.817 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -863.329764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.329764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.329764 (E_RNA) where: Base-Base interactions energy: -598.256 where: short stacking energy: -262.465 Base-Backbone interact. energy: -1.035 local terms energy: -264.038839 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -78.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -811.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.505730 (E_RNA) where: Base-Base interactions energy: -565.985 where: short stacking energy: -246.363 Base-Backbone interact. energy: -2.691 local terms energy: -242.828991 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -64.501 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -777.320385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.320385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.320385 (E_RNA) where: Base-Base interactions energy: -527.314 where: short stacking energy: -236.263 Base-Backbone interact. energy: -0.542 local terms energy: -249.464778 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -769.414132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.414132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.414132 (E_RNA) where: Base-Base interactions energy: -531.865 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.968 local terms energy: -235.581344 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -740.714815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.714815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.714815 (E_RNA) where: Base-Base interactions energy: -500.739 where: short stacking energy: -226.129 Base-Backbone interact. energy: 5.116 local terms energy: -245.092289 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -575.181868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181868 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -156.447 Base-Backbone interact. energy: 1.420 local terms energy: -210.715964 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -443.114610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.114610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.114610 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -120.953 Base-Backbone interact. energy: -1.677 local terms energy: -179.515439 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -27.584 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: 463 Temperature: 1.300000 Total energy: -368.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.261242 (E_RNA) where: Base-Base interactions energy: -210.779 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.580 local terms energy: -156.901479 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -225.508970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.508970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.508970 (E_RNA) where: Base-Base interactions energy: -100.581 where: short stacking energy: -62.041 Base-Backbone interact. energy: 1.228 local terms energy: -126.155712 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: 14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -859.138791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.138791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.138791 (E_RNA) where: Base-Base interactions energy: -589.238 where: short stacking energy: -257.900 Base-Backbone interact. energy: -1.737 local terms energy: -268.163389 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -828.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.143816 (E_RNA) where: Base-Base interactions energy: -559.183 where: short stacking energy: -235.662 Base-Backbone interact. energy: -0.666 local terms energy: -268.294946 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -797.222871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.222871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.222871 (E_RNA) where: Base-Base interactions energy: -548.815 where: short stacking energy: -239.359 Base-Backbone interact. energy: -2.209 local terms energy: -246.198801 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -71.663 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -769.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.496370 (E_RNA) where: Base-Base interactions energy: -526.688 where: short stacking energy: -227.497 Base-Backbone interact. energy: 0.027 local terms energy: -242.835498 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -743.764013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.764013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.764013 (E_RNA) where: Base-Base interactions energy: -509.154 where: short stacking energy: -210.480 Base-Backbone interact. energy: 0.504 local terms energy: -235.113933 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -763.932431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.932431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.932431 (E_RNA) where: Base-Base interactions energy: -511.332 where: short stacking energy: -217.924 Base-Backbone interact. energy: 0.113 local terms energy: -252.713636 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -576.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590632 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -166.391 Base-Backbone interact. energy: -4.106 local terms energy: -206.381610 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.183 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -480.539614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.539614 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -133.400 Base-Backbone interact. energy: -1.415 local terms energy: -172.675580 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -25.228 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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -356.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677117 (E_RNA) where: Base-Base interactions energy: -185.451 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.556 local terms energy: -170.669915 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -216.974909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974909 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -66.072 Base-Backbone interact. energy: -1.360 local terms energy: -123.406259 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: 10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -892.064340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.064340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.064340 (E_RNA) where: Base-Base interactions energy: -627.429 where: short stacking energy: -276.126 Base-Backbone interact. energy: 2.083 local terms energy: -266.719195 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -80.268 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -831.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.721208 (E_RNA) where: Base-Base interactions energy: -577.603 where: short stacking energy: -242.592 Base-Backbone interact. energy: -0.312 local terms energy: -253.806609 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -78.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -823.956862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.956862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.956862 (E_RNA) where: Base-Base interactions energy: -574.119 where: short stacking energy: -237.806 Base-Backbone interact. energy: 0.565 local terms energy: -250.402557 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -761.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.805840 (E_RNA) where: Base-Base interactions energy: -511.381 where: short stacking energy: -222.354 Base-Backbone interact. energy: -2.505 local terms energy: -247.919889 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -737.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.449919 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -209.588 Base-Backbone interact. energy: -1.665 local terms energy: -234.434944 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -754.109005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.109005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.109005 (E_RNA) where: Base-Base interactions energy: -512.605 where: short stacking energy: -214.973 Base-Backbone interact. energy: -2.064 local terms energy: -239.440336 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -566.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634713 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.556 local terms energy: -201.996126 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -496.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.389158 (E_RNA) where: Base-Base interactions energy: -328.045 where: short stacking energy: -131.519 Base-Backbone interact. energy: -2.304 local terms energy: -166.039964 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -329.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.434699 (E_RNA) where: Base-Base interactions energy: -178.587 where: short stacking energy: -103.542 Base-Backbone interact. energy: 4.378 local terms energy: -155.225666 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.734 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -208.839922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.839922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.839922 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -56.782 Base-Backbone interact. energy: 0.365 local terms energy: -134.899444 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: 7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -892.437710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.437710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.437710 (E_RNA) where: Base-Base interactions energy: -613.566 where: short stacking energy: -265.275 Base-Backbone interact. energy: -1.517 local terms energy: -277.355313 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -78.773 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -817.894025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.894025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.894025 (E_RNA) where: Base-Base interactions energy: -569.047 where: short stacking energy: -246.415 Base-Backbone interact. energy: -1.054 local terms energy: -247.793307 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -72.421 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -823.655305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.655305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.655305 (E_RNA) where: Base-Base interactions energy: -563.468 where: short stacking energy: -241.901 Base-Backbone interact. energy: -3.570 local terms energy: -256.617367 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -74.972 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -779.066891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.066891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.066891 (E_RNA) where: Base-Base interactions energy: -533.643 where: short stacking energy: -241.245 Base-Backbone interact. energy: -0.932 local terms energy: -244.491522 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -67.146 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -774.305541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.305541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.305541 (E_RNA) where: Base-Base interactions energy: -530.309 where: short stacking energy: -218.899 Base-Backbone interact. energy: -0.286 local terms energy: -243.711240 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -724.628674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.628674 (E_RNA) where: Base-Base interactions energy: -514.250 where: short stacking energy: -213.431 Base-Backbone interact. energy: -1.168 local terms energy: -209.209889 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -567.893784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893784 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -169.720 Base-Backbone interact. energy: -1.260 local terms energy: -195.566876 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -32.498 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -458.436377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.436377 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.610 local terms energy: -172.334605 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -335.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.495561 (E_RNA) where: Base-Base interactions energy: -166.868 where: short stacking energy: -74.108 Base-Backbone interact. energy: 3.663 local terms energy: -172.290200 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -204.428996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.428996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.428996 (E_RNA) where: Base-Base interactions energy: -74.195 where: short stacking energy: -65.623 Base-Backbone interact. energy: 2.037 local terms energy: -132.270781 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: 6.168 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -894.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.283117 (E_RNA) where: Base-Base interactions energy: -632.845 where: short stacking energy: -273.254 Base-Backbone interact. energy: -1.118 local terms energy: -260.320269 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -77.148 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -838.494936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.494936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.494936 (E_RNA) where: Base-Base interactions energy: -571.124 where: short stacking energy: -256.994 Base-Backbone interact. energy: -0.772 local terms energy: -266.599017 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -77.137 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -808.161143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.161143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.161143 (E_RNA) where: Base-Base interactions energy: -568.014 where: short stacking energy: -233.984 Base-Backbone interact. energy: -1.728 local terms energy: -238.418982 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -774.449978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.449978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.449978 (E_RNA) where: Base-Base interactions energy: -528.461 where: short stacking energy: -232.514 Base-Backbone interact. energy: -0.880 local terms energy: -245.108931 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -67.354 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -807.602649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.602649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.602649 (E_RNA) where: Base-Base interactions energy: -550.605 where: short stacking energy: -236.943 Base-Backbone interact. energy: 0.319 local terms energy: -257.316522 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -75.249 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -734.788151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.788151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.788151 (E_RNA) where: Base-Base interactions energy: -501.221 where: short stacking energy: -210.205 Base-Backbone interact. energy: -1.965 local terms energy: -231.602740 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -65.679 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.674127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674127 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.928 local terms energy: -203.107221 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -40.059 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -451.698074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.698074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.698074 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -137.338 Base-Backbone interact. energy: -1.262 local terms energy: -169.235864 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -36.459 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -372.962895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.962895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.962895 (E_RNA) where: Base-Base interactions energy: -210.345 where: short stacking energy: -109.527 Base-Backbone interact. energy: -1.556 local terms energy: -161.062195 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -15.770 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -214.776015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.776015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776015 (E_RNA) where: Base-Base interactions energy: -78.598 where: short stacking energy: -61.284 Base-Backbone interact. energy: 0.103 local terms energy: -136.281610 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -881.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.415496 (E_RNA) where: Base-Base interactions energy: -614.367 where: short stacking energy: -270.815 Base-Backbone interact. energy: -0.297 local terms energy: -266.751118 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -81.121 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -845.399800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.399800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.399800 (E_RNA) where: Base-Base interactions energy: -570.391 where: short stacking energy: -248.073 Base-Backbone interact. energy: -1.213 local terms energy: -273.796636 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -824.660163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.660163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.660163 (E_RNA) where: Base-Base interactions energy: -570.681 where: short stacking energy: -224.938 Base-Backbone interact. energy: -1.403 local terms energy: -252.576176 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -794.297662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.297662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.297662 (E_RNA) where: Base-Base interactions energy: -537.002 where: short stacking energy: -238.964 Base-Backbone interact. energy: -1.195 local terms energy: -256.101088 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -69.149 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: 468 Temperature: 1.100000 Total energy: -756.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.268592 (E_RNA) where: Base-Base interactions energy: -514.970 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.693 local terms energy: -240.605716 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -736.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.050408 (E_RNA) where: Base-Base interactions energy: -516.963 where: short stacking energy: -225.520 Base-Backbone interact. energy: -0.281 local terms energy: -218.806354 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.823124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823124 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -175.302 Base-Backbone interact. energy: 0.344 local terms energy: -198.541036 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -35.796 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -470.401913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.401913 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -136.118 Base-Backbone interact. energy: -1.808 local terms energy: -190.600261 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -25.114 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: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -319.113928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.113928 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.355 local terms energy: -150.387632 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -19.323 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -250.919611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.919611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.919611 (E_RNA) where: Base-Base interactions energy: -107.998 where: short stacking energy: -54.435 Base-Backbone interact. energy: -2.438 local terms energy: -140.483784 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: 5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -879.189749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.189749 (E_RNA) where: Base-Base interactions energy: -606.442 where: short stacking energy: -258.673 Base-Backbone interact. energy: -1.338 local terms energy: -271.409234 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -76.852 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -821.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.732583 (E_RNA) where: Base-Base interactions energy: -553.752 where: short stacking energy: -237.861 Base-Backbone interact. energy: -1.762 local terms energy: -266.218747 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -70.700 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: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -816.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.755683 (E_RNA) where: Base-Base interactions energy: -562.642 where: short stacking energy: -232.654 Base-Backbone interact. energy: -0.320 local terms energy: -253.793982 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -67.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -794.388790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.388790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.388790 (E_RNA) where: Base-Base interactions energy: -541.256 where: short stacking energy: -235.502 Base-Backbone interact. energy: -1.359 local terms energy: -251.773131 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -774.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.330378 (E_RNA) where: Base-Base interactions energy: -535.711 where: short stacking energy: -240.816 Base-Backbone interact. energy: -0.764 local terms energy: -237.855191 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -749.131233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.131233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.131233 (E_RNA) where: Base-Base interactions energy: -512.267 where: short stacking energy: -230.991 Base-Backbone interact. energy: 0.166 local terms energy: -237.030918 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -65.292 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.474888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474888 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.025 local terms energy: -197.713604 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -33.959 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -438.623518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.623518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623518 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.768 local terms energy: -171.919849 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -364.572593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.572593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572593 (E_RNA) where: Base-Base interactions energy: -187.846 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.975 local terms energy: -175.751916 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -255.838668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.838668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.838668 (E_RNA) where: Base-Base interactions energy: -108.589 where: short stacking energy: -76.223 Base-Backbone interact. energy: -0.850 local terms energy: -146.399783 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -1.412 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: 470 Temperature: 0.900000 Total energy: -847.023158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.023158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.023158 (E_RNA) where: Base-Base interactions energy: -568.332 where: short stacking energy: -241.144 Base-Backbone interact. energy: -0.752 local terms energy: -277.939640 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -841.072725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.072725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.072725 (E_RNA) where: Base-Base interactions energy: -588.207 where: short stacking energy: -250.027 Base-Backbone interact. energy: -0.832 local terms energy: -252.033313 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -816.861736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.861736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.861736 (E_RNA) where: Base-Base interactions energy: -570.271 where: short stacking energy: -241.118 Base-Backbone interact. energy: 4.558 local terms energy: -251.148770 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -768.300019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.300019 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.944 local terms energy: -236.878712 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -765.728417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.728417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.728417 (E_RNA) where: Base-Base interactions energy: -529.477 where: short stacking energy: -226.586 Base-Backbone interact. energy: 0.983 local terms energy: -237.233852 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -62.910 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -741.087183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.087183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.087183 (E_RNA) where: Base-Base interactions energy: -496.817 where: short stacking energy: -209.054 Base-Backbone interact. energy: -0.557 local terms energy: -243.713331 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -600.124309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124309 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -179.654 Base-Backbone interact. energy: -0.813 local terms energy: -206.301602 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -441.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673471 (E_RNA) where: Base-Base interactions energy: -279.588 where: short stacking energy: -134.203 Base-Backbone interact. energy: 2.261 local terms energy: -164.346035 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -313.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.198599 (E_RNA) where: Base-Base interactions energy: -160.313 where: short stacking energy: -74.331 Base-Backbone interact. energy: -1.057 local terms energy: -151.829421 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -210.976786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.976786 (E_RNA) where: Base-Base interactions energy: -66.966 where: short stacking energy: -66.709 Base-Backbone interact. energy: 0.698 local terms energy: -144.708420 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -858.603196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.603196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.603196 (E_RNA) where: Base-Base interactions energy: -575.265 where: short stacking energy: -241.385 Base-Backbone interact. energy: -2.350 local terms energy: -280.988160 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -72.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -850.245346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.245346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.245346 (E_RNA) where: Base-Base interactions energy: -581.072 where: short stacking energy: -241.337 Base-Backbone interact. energy: -1.580 local terms energy: -267.593028 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -815.179860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.179860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.179860 (E_RNA) where: Base-Base interactions energy: -554.218 where: short stacking energy: -230.158 Base-Backbone interact. energy: -2.753 local terms energy: -258.209072 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -68.725 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -776.942280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.942280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.942280 (E_RNA) where: Base-Base interactions energy: -528.261 where: short stacking energy: -209.831 Base-Backbone interact. energy: -1.066 local terms energy: -247.615616 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -62.115 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -762.072207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.072207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.072207 (E_RNA) where: Base-Base interactions energy: -530.580 where: short stacking energy: -210.159 Base-Backbone interact. energy: -0.738 local terms energy: -230.753846 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -60.838 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -742.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.629934 (E_RNA) where: Base-Base interactions energy: -517.103 where: short stacking energy: -229.525 Base-Backbone interact. energy: -1.475 local terms energy: -224.051219 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -587.147283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147283 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -175.664 Base-Backbone interact. energy: -1.267 local terms energy: -203.054620 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -450.613695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613695 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -130.833 Base-Backbone interact. energy: 1.598 local terms energy: -179.688453 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -333.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.140208 (E_RNA) where: Base-Base interactions energy: -178.478 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.083 local terms energy: -154.579499 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -10.485 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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -253.671017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.671017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.671017 (E_RNA) where: Base-Base interactions energy: -129.674 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.306 local terms energy: -123.691371 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: 6.883 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -871.463571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.463571 (E_RNA) where: Base-Base interactions energy: -589.744 where: short stacking energy: -244.590 Base-Backbone interact. energy: -3.941 local terms energy: -277.778456 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -835.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.864244 (E_RNA) where: Base-Base interactions energy: -580.851 where: short stacking energy: -231.779 Base-Backbone interact. energy: -0.761 local terms energy: -254.252234 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -72.851 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -818.963996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.963996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.963996 (E_RNA) where: Base-Base interactions energy: -578.180 where: short stacking energy: -240.106 Base-Backbone interact. energy: -0.318 local terms energy: -240.465835 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -798.932468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.932468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.932468 (E_RNA) where: Base-Base interactions energy: -536.012 where: short stacking energy: -250.920 Base-Backbone interact. energy: -1.487 local terms energy: -261.433850 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -766.417877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.417877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.417877 (E_RNA) where: Base-Base interactions energy: -533.986 where: short stacking energy: -232.567 Base-Backbone interact. energy: 0.519 local terms energy: -232.950944 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -739.863423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.863423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863423 (E_RNA) where: Base-Base interactions energy: -516.225 where: short stacking energy: -198.649 Base-Backbone interact. energy: -0.025 local terms energy: -223.613108 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -54.666 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: 472 Temperature: 1.200000 Total energy: -566.737194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737194 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.745 local terms energy: -200.183263 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.353 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -463.764162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.764162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.764162 (E_RNA) where: Base-Base interactions energy: -295.488 where: short stacking energy: -152.226 Base-Backbone interact. energy: -1.528 local terms energy: -166.747490 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -335.685525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685525 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -95.434 Base-Backbone interact. energy: -1.888 local terms energy: -169.189877 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -5.088 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -253.602273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.602273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.602273 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -50.013 Base-Backbone interact. energy: 0.041 local terms energy: -148.627946 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -894.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.308987 (E_RNA) where: Base-Base interactions energy: -623.430 where: short stacking energy: -268.768 Base-Backbone interact. energy: 0.992 local terms energy: -271.871535 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -73.929 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -825.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.080955 (E_RNA) where: Base-Base interactions energy: -562.420 where: short stacking energy: -234.427 Base-Backbone interact. energy: -0.774 local terms energy: -261.887365 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -73.986 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -814.598162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.598162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.598162 (E_RNA) where: Base-Base interactions energy: -557.756 where: short stacking energy: -233.760 Base-Backbone interact. energy: 0.647 local terms energy: -257.488386 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -75.238 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -798.194629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.194629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.194629 (E_RNA) where: Base-Base interactions energy: -550.218 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.453 local terms energy: -247.523710 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -773.061103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.061103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.061103 (E_RNA) where: Base-Base interactions energy: -528.837 where: short stacking energy: -226.754 Base-Backbone interact. energy: -2.269 local terms energy: -241.955302 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -769.278692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.278692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.278692 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -216.484 Base-Backbone interact. energy: -0.655 local terms energy: -235.028445 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -584.533097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533097 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -173.392 Base-Backbone interact. energy: 0.083 local terms energy: -193.613039 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -22.286 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -471.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032402 (E_RNA) where: Base-Base interactions energy: -278.848 where: short stacking energy: -143.589 Base-Backbone interact. energy: -1.019 local terms energy: -191.165654 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -27.570 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -350.608940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608940 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -110.779 Base-Backbone interact. energy: -0.077 local terms energy: -176.794162 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -17.147 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -277.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.982463 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.920 local terms energy: -130.812388 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -874.568968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.568968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.568968 (E_RNA) where: Base-Base interactions energy: -604.148 where: short stacking energy: -279.054 Base-Backbone interact. energy: -0.775 local terms energy: -269.645688 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -846.102790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.102790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.102790 (E_RNA) where: Base-Base interactions energy: -588.787 where: short stacking energy: -231.724 Base-Backbone interact. energy: -1.097 local terms energy: -256.218748 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -70.373 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -795.905118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.905118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.905118 (E_RNA) where: Base-Base interactions energy: -544.689 where: short stacking energy: -240.711 Base-Backbone interact. energy: -2.072 local terms energy: -249.143814 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -813.110731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.110731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.110731 (E_RNA) where: Base-Base interactions energy: -566.050 where: short stacking energy: -256.723 Base-Backbone interact. energy: -1.406 local terms energy: -245.654862 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -767.112918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.112918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.112918 (E_RNA) where: Base-Base interactions energy: -532.953 where: short stacking energy: -232.957 Base-Backbone interact. energy: -0.446 local terms energy: -233.713428 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -65.010 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -727.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.428627 (E_RNA) where: Base-Base interactions energy: -505.829 where: short stacking energy: -200.696 Base-Backbone interact. energy: -0.728 local terms energy: -220.870999 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -58.624 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -597.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454907 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -181.537 Base-Backbone interact. energy: 0.091 local terms energy: -216.633578 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -444.333303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333303 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -142.489 Base-Backbone interact. energy: -1.313 local terms energy: -164.823221 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -27.516 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -336.173012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173012 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -104.481 Base-Backbone interact. energy: -1.280 local terms energy: -159.300920 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -12.725 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -247.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.501958 (E_RNA) where: Base-Base interactions energy: -99.626 where: short stacking energy: -62.456 Base-Backbone interact. energy: 0.565 local terms energy: -148.441070 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: 7.067 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: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -893.846769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.846769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.846769 (E_RNA) where: Base-Base interactions energy: -619.852 where: short stacking energy: -262.870 Base-Backbone interact. energy: -0.308 local terms energy: -273.686273 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -73.720 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -844.971583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.971583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.971583 (E_RNA) where: Base-Base interactions energy: -596.483 where: short stacking energy: -240.786 Base-Backbone interact. energy: -2.594 local terms energy: -245.895206 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -818.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.617210 (E_RNA) where: Base-Base interactions energy: -548.208 where: short stacking energy: -250.406 Base-Backbone interact. energy: -0.337 local terms energy: -270.073113 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -799.519507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.519507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.519507 (E_RNA) where: Base-Base interactions energy: -553.379 where: short stacking energy: -240.779 Base-Backbone interact. energy: -0.067 local terms energy: -246.073759 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -735.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.210763 (E_RNA) where: Base-Base interactions energy: -505.817 where: short stacking energy: -220.171 Base-Backbone interact. energy: -2.305 local terms energy: -227.089375 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -750.159484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.159484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.159484 (E_RNA) where: Base-Base interactions energy: -513.295 where: short stacking energy: -216.315 Base-Backbone interact. energy: -0.388 local terms energy: -236.476320 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -584.175490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175490 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.974 local terms energy: -196.174084 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -465.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.552814 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -145.262 Base-Backbone interact. energy: -1.789 local terms energy: -162.776409 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -334.228604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.228604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.228604 (E_RNA) where: Base-Base interactions energy: -181.085 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.914 local terms energy: -152.229867 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -7.668 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -221.465966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.465966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.465966 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -61.283 Base-Backbone interact. energy: -1.057 local terms energy: -141.142566 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -875.470298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.470298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.470298 (E_RNA) where: Base-Base interactions energy: -604.357 where: short stacking energy: -243.735 Base-Backbone interact. energy: -0.704 local terms energy: -270.409423 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -825.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.835108 (E_RNA) where: Base-Base interactions energy: -568.092 where: short stacking energy: -242.965 Base-Backbone interact. energy: 0.267 local terms energy: -258.009397 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -67.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -821.265100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.265100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.265100 (E_RNA) where: Base-Base interactions energy: -556.591 where: short stacking energy: -257.109 Base-Backbone interact. energy: -0.566 local terms energy: -264.107857 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -803.653478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.653478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.653478 (E_RNA) where: Base-Base interactions energy: -559.762 where: short stacking energy: -244.194 Base-Backbone interact. energy: -0.825 local terms energy: -243.066655 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -82.181 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: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -776.941631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.941631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.941631 (E_RNA) where: Base-Base interactions energy: -528.142 where: short stacking energy: -219.269 Base-Backbone interact. energy: -0.182 local terms energy: -248.617209 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -729.078141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.078141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.078141 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -207.480 Base-Backbone interact. energy: -0.004 local terms energy: -224.982371 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -564.294797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294797 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.215 local terms energy: -199.923263 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -443.026080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.026080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026080 (E_RNA) where: Base-Base interactions energy: -274.551 where: short stacking energy: -125.714 Base-Backbone interact. energy: 2.505 local terms energy: -170.979288 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -322.893523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.893523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.893523 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -84.202 Base-Backbone interact. energy: 0.228 local terms energy: -149.418477 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -9.646 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -215.334526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334526 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -53.348 Base-Backbone interact. energy: -1.573 local terms energy: -138.802295 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: 8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -863.137665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.137665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.137665 (E_RNA) where: Base-Base interactions energy: -592.282 where: short stacking energy: -255.153 Base-Backbone interact. energy: -1.308 local terms energy: -269.547832 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -70.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -837.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827805 (E_RNA) where: Base-Base interactions energy: -577.367 where: short stacking energy: -257.483 Base-Backbone interact. energy: 0.508 local terms energy: -260.968604 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -808.465696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.465696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.465696 (E_RNA) where: Base-Base interactions energy: -556.617 where: short stacking energy: -244.702 Base-Backbone interact. energy: -0.497 local terms energy: -251.352058 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -760.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.614030 (E_RNA) where: Base-Base interactions energy: -524.592 where: short stacking energy: -225.908 Base-Backbone interact. energy: 0.332 local terms energy: -236.353379 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -782.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.264689 (E_RNA) where: Base-Base interactions energy: -539.611 where: short stacking energy: -232.678 Base-Backbone interact. energy: -0.328 local terms energy: -242.325546 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -70.683 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -712.817820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.817820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.817820 (E_RNA) where: Base-Base interactions energy: -478.097 where: short stacking energy: -190.736 Base-Backbone interact. energy: 4.732 local terms energy: -239.452449 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -599.572576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572576 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -186.008 Base-Backbone interact. energy: 0.897 local terms energy: -206.805775 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -447.574170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.574170 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -135.713 Base-Backbone interact. energy: -1.726 local terms energy: -167.169794 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -374.201947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201947 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.608 local terms energy: -150.741587 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -218.370531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.370531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370531 (E_RNA) where: Base-Base interactions energy: -83.428 where: short stacking energy: -78.592 Base-Backbone interact. energy: 3.736 local terms energy: -138.677718 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -0.072 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -882.221485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.221485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.221485 (E_RNA) where: Base-Base interactions energy: -602.370 where: short stacking energy: -256.465 Base-Backbone interact. energy: -0.041 local terms energy: -279.809713 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -77.852 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -853.005861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.005861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.005861 (E_RNA) where: Base-Base interactions energy: -590.132 where: short stacking energy: -259.741 Base-Backbone interact. energy: -1.090 local terms energy: -261.784431 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -79.305 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -802.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.299001 (E_RNA) where: Base-Base interactions energy: -549.291 where: short stacking energy: -239.979 Base-Backbone interact. energy: -0.180 local terms energy: -252.828247 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -767.556969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.556969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.556969 (E_RNA) where: Base-Base interactions energy: -532.214 where: short stacking energy: -227.224 Base-Backbone interact. energy: -1.045 local terms energy: -234.297844 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -63.927 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -725.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.786608 (E_RNA) where: Base-Base interactions energy: -493.146 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.793 local terms energy: -230.847536 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -56.475 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -716.350651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.350651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.350651 (E_RNA) where: Base-Base interactions energy: -479.545 where: short stacking energy: -195.847 Base-Backbone interact. energy: -1.572 local terms energy: -235.233422 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -585.321069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321069 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -158.766 Base-Backbone interact. energy: -1.300 local terms energy: -195.635448 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -26.282 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -464.985415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.985415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.985415 (E_RNA) where: Base-Base interactions energy: -279.848 where: short stacking energy: -133.082 Base-Backbone interact. energy: 0.614 local terms energy: -185.751330 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -379.342920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342920 (E_RNA) where: Base-Base interactions energy: -231.673 where: short stacking energy: -117.463 Base-Backbone interact. energy: 0.368 local terms energy: -148.037540 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -238.188374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188374 (E_RNA) where: Base-Base interactions energy: -73.320 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.376 local terms energy: -164.492836 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -8.691 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -876.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.059814 (E_RNA) where: Base-Base interactions energy: -598.966 where: short stacking energy: -272.073 Base-Backbone interact. energy: 1.373 local terms energy: -278.467158 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -77.404 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -824.427395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.427395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.427395 (E_RNA) where: Base-Base interactions energy: -571.622 where: short stacking energy: -244.690 Base-Backbone interact. energy: -1.504 local terms energy: -251.301990 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -76.694 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -819.190097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.190097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.190097 (E_RNA) where: Base-Base interactions energy: -572.513 where: short stacking energy: -237.435 Base-Backbone interact. energy: -0.907 local terms energy: -245.770334 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -785.583796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.583796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.583796 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -233.889 Base-Backbone interact. energy: -0.321 local terms energy: -254.645308 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -67.028 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -751.979034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.979034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.979034 (E_RNA) where: Base-Base interactions energy: -513.034 where: short stacking energy: -231.483 Base-Backbone interact. energy: 2.313 local terms energy: -241.257906 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -751.235163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.235163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235163 (E_RNA) where: Base-Base interactions energy: -503.696 where: short stacking energy: -219.255 Base-Backbone interact. energy: -0.908 local terms energy: -246.631433 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -572.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317557 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.635 local terms energy: -197.167788 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -476.797691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797691 (E_RNA) where: Base-Base interactions energy: -284.976 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.241 local terms energy: -191.580979 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -35.623 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -384.709025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.709025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709025 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -105.131 Base-Backbone interact. energy: -1.051 local terms energy: -157.379333 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -255.906306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.906306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.906306 (E_RNA) where: Base-Base interactions energy: -109.041 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.235 local terms energy: -146.630289 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -878.197705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.197705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.197705 (E_RNA) where: Base-Base interactions energy: -597.943 where: short stacking energy: -261.563 Base-Backbone interact. energy: -1.674 local terms energy: -278.580553 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -824.837112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.837112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.837112 (E_RNA) where: Base-Base interactions energy: -577.672 where: short stacking energy: -242.909 Base-Backbone interact. energy: -1.398 local terms energy: -245.766645 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -73.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -797.214021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.214021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.214021 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -226.304 Base-Backbone interact. energy: 0.042 local terms energy: -246.575948 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -809.043795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.043795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.043795 (E_RNA) where: Base-Base interactions energy: -547.454 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.791 local terms energy: -260.799310 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -757.686141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686141 (E_RNA) where: Base-Base interactions energy: -519.331 where: short stacking energy: -227.268 Base-Backbone interact. energy: -0.839 local terms energy: -237.515709 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -758.977390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.977390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.977390 (E_RNA) where: Base-Base interactions energy: -515.137 where: short stacking energy: -229.129 Base-Backbone interact. energy: -0.463 local terms energy: -243.376993 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -74.420 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -604.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909128 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -168.293 Base-Backbone interact. energy: -2.030 local terms energy: -217.459310 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -457.180834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.180834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.180834 (E_RNA) where: Base-Base interactions energy: -282.871 where: short stacking energy: -140.070 Base-Backbone interact. energy: 0.324 local terms energy: -174.633681 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -374.941570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.941570 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -107.596 Base-Backbone interact. energy: -1.306 local terms energy: -151.360965 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -210.139221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.139221 (E_RNA) where: Base-Base interactions energy: -79.999 where: short stacking energy: -76.023 Base-Backbone interact. energy: -0.438 local terms energy: -129.702279 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: 9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -880.862965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.862965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.862965 (E_RNA) where: Base-Base interactions energy: -602.385 where: short stacking energy: -274.541 Base-Backbone interact. energy: -2.255 local terms energy: -276.223385 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -80.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -830.995426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.995426 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -248.709 Base-Backbone interact. energy: -0.235 local terms energy: -255.109102 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -74.766 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -800.230651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.230651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.230651 (E_RNA) where: Base-Base interactions energy: -551.996 where: short stacking energy: -245.144 Base-Backbone interact. energy: -0.674 local terms energy: -247.560388 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -803.948014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.948014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.948014 (E_RNA) where: Base-Base interactions energy: -545.118 where: short stacking energy: -226.930 Base-Backbone interact. energy: -0.613 local terms energy: -258.217170 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -740.724744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.724744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.724744 (E_RNA) where: Base-Base interactions energy: -502.757 where: short stacking energy: -218.525 Base-Backbone interact. energy: -1.029 local terms energy: -236.938737 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -733.639684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.639684 (E_RNA) where: Base-Base interactions energy: -498.318 where: short stacking energy: -217.069 Base-Backbone interact. energy: -0.303 local terms energy: -235.018642 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -65.440 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -585.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915559 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -169.060 Base-Backbone interact. energy: 3.380 local terms energy: -197.890429 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -454.375773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.375773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.375773 (E_RNA) where: Base-Base interactions energy: -279.079 where: short stacking energy: -126.441 Base-Backbone interact. energy: 5.741 local terms energy: -181.038195 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -414.696823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.696823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696823 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -116.240 Base-Backbone interact. energy: -1.069 local terms energy: -177.815867 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -216.346013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.346013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346013 (E_RNA) where: Base-Base interactions energy: -97.979 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.767 local terms energy: -117.599902 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: 7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -870.796021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.796021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.796021 (E_RNA) where: Base-Base interactions energy: -593.391 where: short stacking energy: -263.339 Base-Backbone interact. energy: -1.546 local terms energy: -275.859809 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -81.777 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -813.135085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.135085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.135085 (E_RNA) where: Base-Base interactions energy: -543.446 where: short stacking energy: -231.031 Base-Backbone interact. energy: -1.971 local terms energy: -267.717907 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -74.982 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: 482 Temperature: 1.000000 Total energy: -813.796805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.796805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.796805 (E_RNA) where: Base-Base interactions energy: -563.810 where: short stacking energy: -231.244 Base-Backbone interact. energy: -3.295 local terms energy: -246.691159 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -763.029497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.029497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.029497 (E_RNA) where: Base-Base interactions energy: -538.952 where: short stacking energy: -256.985 Base-Backbone interact. energy: -1.015 local terms energy: -223.062645 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -69.534 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: 482 Temperature: 1.100000 Total energy: -753.353565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.353565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.353565 (E_RNA) where: Base-Base interactions energy: -508.181 where: short stacking energy: -213.573 Base-Backbone interact. energy: 0.032 local terms energy: -245.205070 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -713.817881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.817881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.817881 (E_RNA) where: Base-Base interactions energy: -486.713 where: short stacking energy: -207.202 Base-Backbone interact. energy: -1.291 local terms energy: -225.813108 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -65.331 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: 482 Temperature: 1.200000 Total energy: -568.044903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044903 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -167.130 Base-Backbone interact. energy: 1.199 local terms energy: -214.047360 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -42.895 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -467.469894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.469894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.469894 (E_RNA) where: Base-Base interactions energy: -289.341 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.474 local terms energy: -177.654884 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -392.392869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.392869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392869 (E_RNA) where: Base-Base interactions energy: -224.686 where: short stacking energy: -115.304 Base-Backbone interact. energy: 4.162 local terms energy: -171.868852 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -221.400113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400113 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -67.493 Base-Backbone interact. energy: -1.265 local terms energy: -153.505653 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -887.044286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.044286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.044286 (E_RNA) where: Base-Base interactions energy: -604.399 where: short stacking energy: -286.060 Base-Backbone interact. energy: -1.874 local terms energy: -280.770920 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -83.782 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -833.721851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.721851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.721851 (E_RNA) where: Base-Base interactions energy: -573.557 where: short stacking energy: -250.694 Base-Backbone interact. energy: -0.182 local terms energy: -259.981961 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -78.628 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -832.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.637105 (E_RNA) where: Base-Base interactions energy: -592.567 where: short stacking energy: -236.767 Base-Backbone interact. energy: -2.388 local terms energy: -237.681682 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -795.775847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.775847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.775847 (E_RNA) where: Base-Base interactions energy: -532.881 where: short stacking energy: -232.723 Base-Backbone interact. energy: -1.100 local terms energy: -261.794898 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -71.406 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: 483 Temperature: 1.100000 Total energy: -757.116629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.116629 (E_RNA) where: Base-Base interactions energy: -528.539 where: short stacking energy: -223.080 Base-Backbone interact. energy: 2.040 local terms energy: -230.618287 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -728.810053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.810053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.810053 (E_RNA) where: Base-Base interactions energy: -494.658 where: short stacking energy: -205.476 Base-Backbone interact. energy: -1.180 local terms energy: -232.971788 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -56.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -568.266675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266675 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.173 local terms energy: -210.668319 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -458.144213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144213 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.419 local terms energy: -190.284515 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -373.817402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817402 (E_RNA) where: Base-Base interactions energy: -218.708 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.607 local terms energy: -154.502852 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -4.883 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: 483 Temperature: 1.350000 Total energy: -222.220256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.220256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.220256 (E_RNA) where: Base-Base interactions energy: -82.473 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.593 local terms energy: -139.154616 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -868.110878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.110878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.110878 (E_RNA) where: Base-Base interactions energy: -593.714 where: short stacking energy: -264.016 Base-Backbone interact. energy: 0.315 local terms energy: -274.712099 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -75.434 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -833.119075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.119075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.119075 (E_RNA) where: Base-Base interactions energy: -576.544 where: short stacking energy: -261.995 Base-Backbone interact. energy: -1.036 local terms energy: -255.539673 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -73.931 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -805.766074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.766074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.766074 (E_RNA) where: Base-Base interactions energy: -547.507 where: short stacking energy: -238.550 Base-Backbone interact. energy: -1.747 local terms energy: -256.512045 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -813.394666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.394666 (E_RNA) where: Base-Base interactions energy: -552.070 where: short stacking energy: -244.927 Base-Backbone interact. energy: -2.186 local terms energy: -259.138977 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -743.521059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.521059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.521059 (E_RNA) where: Base-Base interactions energy: -518.765 where: short stacking energy: -211.300 Base-Backbone interact. energy: -0.980 local terms energy: -223.775903 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -61.396 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: 484 Temperature: 1.150000 Total energy: -755.814132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.814132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.814132 (E_RNA) where: Base-Base interactions energy: -508.764 where: short stacking energy: -219.236 Base-Backbone interact. energy: -2.218 local terms energy: -244.831698 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -576.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454550 (E_RNA) where: Base-Base interactions energy: -359.416 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.679 local terms energy: -216.360537 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -44.593 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -446.612523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.612523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612523 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -132.942 Base-Backbone interact. energy: -1.773 local terms energy: -177.413890 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -440.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093280 (E_RNA) where: Base-Base interactions energy: -271.041 where: short stacking energy: -134.665 Base-Backbone interact. energy: -1.147 local terms energy: -167.905524 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -21.556 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: 484 Temperature: 1.350000 Total energy: -231.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.519997 (E_RNA) where: Base-Base interactions energy: -84.092 where: short stacking energy: -75.426 Base-Backbone interact. energy: 0.505 local terms energy: -147.932792 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -879.536940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.536940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.536940 (E_RNA) where: Base-Base interactions energy: -611.394 where: short stacking energy: -269.484 Base-Backbone interact. energy: -1.714 local terms energy: -266.429137 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -79.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -820.532093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.532093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.532093 (E_RNA) where: Base-Base interactions energy: -569.833 where: short stacking energy: -239.372 Base-Backbone interact. energy: 0.603 local terms energy: -251.302175 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -73.176 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -809.024308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.024308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.024308 (E_RNA) where: Base-Base interactions energy: -555.303 where: short stacking energy: -246.992 Base-Backbone interact. energy: 0.438 local terms energy: -254.159251 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -751.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.591860 (E_RNA) where: Base-Base interactions energy: -507.282 where: short stacking energy: -207.930 Base-Backbone interact. energy: 0.642 local terms energy: -244.951391 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -752.392188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.392188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.392188 (E_RNA) where: Base-Base interactions energy: -504.428 where: short stacking energy: -204.707 Base-Backbone interact. energy: -1.275 local terms energy: -246.688907 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -720.916498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.916498 (E_RNA) where: Base-Base interactions energy: -488.016 where: short stacking energy: -188.750 Base-Backbone interact. energy: -1.364 local terms energy: -231.536260 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -61.343 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -611.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671460 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -184.121 Base-Backbone interact. energy: -0.255 local terms energy: -199.869801 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -439.035652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.035652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.035652 (E_RNA) where: Base-Base interactions energy: -247.473 where: short stacking energy: -114.791 Base-Backbone interact. energy: -1.457 local terms energy: -190.106568 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -453.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.100457 (E_RNA) where: Base-Base interactions energy: -292.918 where: short stacking energy: -139.192 Base-Backbone interact. energy: -1.495 local terms energy: -158.688423 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -220.312234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.312234 (E_RNA) where: Base-Base interactions energy: -92.737 where: short stacking energy: -65.464 Base-Backbone interact. energy: 0.034 local terms energy: -127.609111 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 17.503 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: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -870.301509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.301509 (E_RNA) where: Base-Base interactions energy: -608.485 where: short stacking energy: -262.719 Base-Backbone interact. energy: -0.079 local terms energy: -261.737356 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -828.961285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.961285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.961285 (E_RNA) where: Base-Base interactions energy: -561.541 where: short stacking energy: -241.161 Base-Backbone interact. energy: -2.532 local terms energy: -264.888890 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -77.509 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -810.607349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.607349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.607349 (E_RNA) where: Base-Base interactions energy: -543.762 where: short stacking energy: -247.225 Base-Backbone interact. energy: -1.051 local terms energy: -265.794283 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -77.629 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -771.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.116746 (E_RNA) where: Base-Base interactions energy: -526.091 where: short stacking energy: -219.699 Base-Backbone interact. energy: -0.654 local terms energy: -244.371132 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -65.096 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -773.198443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.198443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.198443 (E_RNA) where: Base-Base interactions energy: -549.765 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.237 local terms energy: -223.196532 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -62.225 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -734.530176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530176 (E_RNA) where: Base-Base interactions energy: -488.977 where: short stacking energy: -203.143 Base-Backbone interact. energy: -2.360 local terms energy: -243.193297 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -482.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.520689 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -156.488 Base-Backbone interact. energy: 0.603 local terms energy: -183.394482 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -23.241 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: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -568.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564747 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -168.153 Base-Backbone interact. energy: -1.738 local terms energy: -198.956113 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -428.482349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.482349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.482349 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -122.284 Base-Backbone interact. energy: 0.142 local terms energy: -164.241589 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -238.980009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.980009 (E_RNA) where: Base-Base interactions energy: -91.387 where: short stacking energy: -75.817 Base-Backbone interact. energy: 3.360 local terms energy: -150.953162 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -868.113386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.113386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.113386 (E_RNA) where: Base-Base interactions energy: -596.786 where: short stacking energy: -254.416 Base-Backbone interact. energy: 0.221 local terms energy: -271.548254 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -818.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.200202 (E_RNA) where: Base-Base interactions energy: -551.264 where: short stacking energy: -249.636 Base-Backbone interact. energy: -1.188 local terms energy: -265.747944 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -807.275581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.275581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.275581 (E_RNA) where: Base-Base interactions energy: -535.756 where: short stacking energy: -238.471 Base-Backbone interact. energy: -2.553 local terms energy: -268.966279 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -73.951 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -762.554011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.554011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554011 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -231.763 Base-Backbone interact. energy: -0.078 local terms energy: -228.841758 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -780.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.814507 (E_RNA) where: Base-Base interactions energy: -538.566 where: short stacking energy: -224.288 Base-Backbone interact. energy: -1.926 local terms energy: -240.322540 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -715.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844937 (E_RNA) where: Base-Base interactions energy: -494.105 where: short stacking energy: -214.067 Base-Backbone interact. energy: 0.637 local terms energy: -222.376312 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -508.188861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.188861 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -160.944 Base-Backbone interact. energy: -1.138 local terms energy: -197.056223 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -26.284 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -553.218714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.218714 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -182.417 Base-Backbone interact. energy: 1.627 local terms energy: -181.987667 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.785 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -441.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.293231 (E_RNA) where: Base-Base interactions energy: -267.058 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.410 local terms energy: -173.825198 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -223.382875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.382875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.382875 (E_RNA) where: Base-Base interactions energy: -92.093 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.580 local terms energy: -130.710020 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -857.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.357544 (E_RNA) where: Base-Base interactions energy: -577.115 where: short stacking energy: -242.281 Base-Backbone interact. energy: 0.088 local terms energy: -280.330697 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -73.401 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -834.086058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.086058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.086058 (E_RNA) where: Base-Base interactions energy: -580.255 where: short stacking energy: -259.707 Base-Backbone interact. energy: -0.162 local terms energy: -253.669640 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -806.051492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.051492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.051492 (E_RNA) where: Base-Base interactions energy: -548.451 where: short stacking energy: -232.179 Base-Backbone interact. energy: -1.014 local terms energy: -256.586193 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -67.692 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -764.604280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.604280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.604280 (E_RNA) where: Base-Base interactions energy: -534.594 where: short stacking energy: -232.464 Base-Backbone interact. energy: 0.802 local terms energy: -230.812688 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -60.041 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: 488 Temperature: 1.100000 Total energy: -757.870805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.870805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.870805 (E_RNA) where: Base-Base interactions energy: -524.171 where: short stacking energy: -212.091 Base-Backbone interact. energy: -1.349 local terms energy: -232.351145 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -711.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.009794 (E_RNA) where: Base-Base interactions energy: -494.159 where: short stacking energy: -208.661 Base-Backbone interact. energy: -0.243 local terms energy: -216.608190 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -610.177423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177423 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -178.802 Base-Backbone interact. energy: -2.398 local terms energy: -228.144822 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -30.597 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -456.691190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.691190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.691190 (E_RNA) where: Base-Base interactions energy: -275.510 where: short stacking energy: -135.894 Base-Backbone interact. energy: 3.094 local terms energy: -184.275788 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -25.678 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -482.402799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402799 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.574 local terms energy: -164.612825 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -210.485314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.485314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485314 (E_RNA) where: Base-Base interactions energy: -70.500 where: short stacking energy: -57.703 Base-Backbone interact. energy: 0.399 local terms energy: -140.383413 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -869.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.516732 (E_RNA) where: Base-Base interactions energy: -601.300 where: short stacking energy: -272.461 Base-Backbone interact. energy: -2.881 local terms energy: -265.335448 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -839.406842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.406842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.406842 (E_RNA) where: Base-Base interactions energy: -565.386 where: short stacking energy: -242.449 Base-Backbone interact. energy: -1.192 local terms energy: -272.828690 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -797.481629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.481629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.481629 (E_RNA) where: Base-Base interactions energy: -536.549 where: short stacking energy: -239.317 Base-Backbone interact. energy: -3.239 local terms energy: -257.694176 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -806.721282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.721282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.721282 (E_RNA) where: Base-Base interactions energy: -558.975 where: short stacking energy: -237.214 Base-Backbone interact. energy: -2.383 local terms energy: -245.363946 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -751.987278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.987278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.987278 (E_RNA) where: Base-Base interactions energy: -516.990 where: short stacking energy: -225.041 Base-Backbone interact. energy: 0.795 local terms energy: -235.792553 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -733.035641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.035641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.035641 (E_RNA) where: Base-Base interactions energy: -507.990 where: short stacking energy: -191.465 Base-Backbone interact. energy: -1.231 local terms energy: -223.815010 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -57.040 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: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -624.562007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.562007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.562007 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -187.153 Base-Backbone interact. energy: -1.195 local terms energy: -212.211642 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -54.079 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -495.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881211 (E_RNA) where: Base-Base interactions energy: -320.688 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.161 local terms energy: -175.032053 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -18.924 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -410.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525002 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.521 local terms energy: -156.222575 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -14.100 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -219.194377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.194377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194377 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -73.955 Base-Backbone interact. energy: 1.218 local terms energy: -139.369579 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: 6.082 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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -884.640527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.640527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.640527 (E_RNA) where: Base-Base interactions energy: -612.661 where: short stacking energy: -252.367 Base-Backbone interact. energy: -1.616 local terms energy: -270.363736 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -848.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.034239 (E_RNA) where: Base-Base interactions energy: -575.028 where: short stacking energy: -250.226 Base-Backbone interact. energy: -0.580 local terms energy: -272.426256 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -801.092722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.092722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.092722 (E_RNA) where: Base-Base interactions energy: -546.177 where: short stacking energy: -240.971 Base-Backbone interact. energy: -0.973 local terms energy: -253.942536 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -78.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -785.874199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.874199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.874199 (E_RNA) where: Base-Base interactions energy: -527.511 where: short stacking energy: -235.270 Base-Backbone interact. energy: -1.205 local terms energy: -257.157881 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -763.010736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.010736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.010736 (E_RNA) where: Base-Base interactions energy: -531.888 where: short stacking energy: -226.218 Base-Backbone interact. energy: 0.867 local terms energy: -231.990033 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -61.811 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -741.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.934285 (E_RNA) where: Base-Base interactions energy: -508.551 where: short stacking energy: -204.421 Base-Backbone interact. energy: -0.337 local terms energy: -233.046246 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -589.477076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477076 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -171.874 Base-Backbone interact. energy: 0.024 local terms energy: -192.694008 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -47.567 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: 490 Temperature: 1.250000 Total energy: -481.849033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849033 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -130.546 Base-Backbone interact. energy: 2.831 local terms energy: -191.761060 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -425.347257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.347257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347257 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.597 local terms energy: -176.597132 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -229.026358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026358 (E_RNA) where: Base-Base interactions energy: -80.781 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.580 local terms energy: -147.665206 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -5.576 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: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -884.771287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.771287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.771287 (E_RNA) where: Base-Base interactions energy: -606.732 where: short stacking energy: -260.513 Base-Backbone interact. energy: -1.213 local terms energy: -276.826511 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -842.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.660540 (E_RNA) where: Base-Base interactions energy: -588.991 where: short stacking energy: -253.074 Base-Backbone interact. energy: -0.992 local terms energy: -252.677005 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -818.056642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.056642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.056642 (E_RNA) where: Base-Base interactions energy: -557.486 where: short stacking energy: -235.872 Base-Backbone interact. energy: -2.256 local terms energy: -258.314766 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -806.039691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.039691 (E_RNA) where: Base-Base interactions energy: -553.633 where: short stacking energy: -243.819 Base-Backbone interact. energy: 0.125 local terms energy: -252.531614 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -752.831396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.831396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.831396 (E_RNA) where: Base-Base interactions energy: -526.941 where: short stacking energy: -241.909 Base-Backbone interact. energy: -1.121 local terms energy: -224.769216 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -63.841 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -752.505031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.505031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.505031 (E_RNA) where: Base-Base interactions energy: -516.138 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.097 local terms energy: -236.270905 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -601.118408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.118408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118408 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -167.172 Base-Backbone interact. energy: 2.070 local terms energy: -203.048040 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -28.489 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -488.274484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.274484 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -144.199 Base-Backbone interact. energy: 2.777 local terms energy: -183.729906 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -30.149 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -414.960430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.960430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.960430 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -113.237 Base-Backbone interact. energy: -1.316 local terms energy: -167.402111 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -19.434 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: 491 Temperature: 1.350000 Total energy: -204.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.198266 (E_RNA) where: Base-Base interactions energy: -61.660 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.385 local terms energy: -142.153523 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: 6.287 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) out arg RESULTS//1/test-eae3dcac_01 DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -877.747011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.747011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.747011 (E_RNA) where: Base-Base interactions energy: -615.101 where: short stacking energy: -254.415 Base-Backbone interact. energy: -3.622 local terms energy: -259.024211 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -843.084687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.084687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.084687 (E_RNA) where: Base-Base interactions energy: -571.637 where: short stacking energy: -249.021 Base-Backbone interact. energy: -0.055 local terms energy: -271.392721 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -85.108 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -837.089513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.089513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.089513 (E_RNA) where: Base-Base interactions energy: -577.396 where: short stacking energy: -267.038 Base-Backbone interact. energy: -0.474 local terms energy: -259.219068 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -822.514171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.514171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.514171 (E_RNA) where: Base-Base interactions energy: -558.100 where: short stacking energy: -243.381 Base-Backbone interact. energy: 0.181 local terms energy: -264.595141 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -68.489 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -777.207108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.207108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.207108 (E_RNA) where: Base-Base interactions energy: -549.829 where: short stacking energy: -232.165 Base-Backbone interact. energy: -1.343 local terms energy: -226.034520 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -743.111467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.111467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.111467 (E_RNA) where: Base-Base interactions energy: -512.074 where: short stacking energy: -210.281 Base-Backbone interact. energy: -2.124 local terms energy: -228.913984 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -55.878 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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -609.712664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.712664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712664 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -176.923 Base-Backbone interact. energy: 0.182 local terms energy: -186.470463 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -28.340 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -465.752481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.752481 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -140.864 Base-Backbone interact. energy: -1.638 local terms energy: -170.192420 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -433.035195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.035195 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -112.768 Base-Backbone interact. energy: 0.126 local terms energy: -165.881637 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -215.835073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.835073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.835073 (E_RNA) where: Base-Base interactions energy: -93.599 where: short stacking energy: -67.597 Base-Backbone interact. energy: 2.782 local terms energy: -125.018556 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -3.809 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)